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CID 44751157

PubChem CID
44751157
Structure
CID 44751157_small.png
Molecular Formula
Status
Non-live
Molecular Weight
450.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44751157.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C26H34N4O3/c1-2-24(32)30-17-22(26(18-30)10-12-27-13-11-26)25(33)29-15-14-28-23(31)16-20-8-5-7-19-6-3-4-9-21(19)20/h3-9,22,27H,2,10-18H2,1H3,(H,28,31)(H,29,33)

2.1.3 InChIKey

TVOMIXBIJSWQHP-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C26H34N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
450.6 g/mol
Property Name
XLogP3-AA
Property Value
1.6
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
7
Property Name
Exact Mass
Property Value
450.26309096 g/mol
Property Name
Monoisotopic Mass
Property Value
450.26309096 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.5 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
706
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