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CID 44751232

PubChem CID
44751232
Structure
CID 44751232_small.png
Molecular Formula
Status
Non-live
Molecular Weight
480.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44751232.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3-methoxypropanoyl)-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C27H36N4O4/c1-35-16-9-25(33)31-18-23(27(19-31)10-12-28-13-11-27)26(34)30-15-14-29-24(32)17-21-7-4-6-20-5-2-3-8-22(20)21/h2-8,23,28H,9-19H2,1H3,(H,29,32)(H,30,34)

2.1.3 InChIKey

KCVKMMSFOROBFW-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C27H36N4O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
480.6 g/mol
Property Name
XLogP3-AA
Property Value
0.9
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
480.27365564 g/mol
Property Name
Monoisotopic Mass
Property Value
480.27365564 g/mol
Property Name
Topological Polar Surface Area
Property Value
99.8 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
739
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
1
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