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CID 44751152

PubChem CID
44751152
Structure
CID 44751152_small.png
Molecular Formula
Status
Non-live
Molecular Weight
478.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44751152.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2-methylbutanoyl)-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C28H38N4O3/c1-3-20(2)27(35)32-18-24(28(19-32)11-13-29-14-12-28)26(34)31-16-15-30-25(33)17-22-9-6-8-21-7-4-5-10-23(21)22/h4-10,20,24,29H,3,11-19H2,1-2H3,(H,30,33)(H,31,34)

2.1.3 InChIKey

DCMPHWGYPZXWLX-UHFFFAOYSA-N

2.1.4 SMILES

CCC(C)C(=O)N1CC(C2(C1)CCNCC2)C(=O)NCCNC(=O)CC3=CC=CC4=CC=CC=C43

2.2 Molecular Formula

C28H38N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
478.6 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
478.29439109 g/mol
Property Name
Monoisotopic Mass
Property Value
478.29439109 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.5 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
750
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS