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CID 44751117

PubChem CID
44751117
Structure
CID 44751117_small.png
Molecular Formula
Status
Non-live
Molecular Weight
436.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44751117.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C25H32N4O3/c1-18(30)29-16-22(25(17-29)9-11-26-12-10-25)24(32)28-14-13-27-23(31)15-20-7-4-6-19-5-2-3-8-21(19)20/h2-8,22,26H,9-17H2,1H3,(H,27,31)(H,28,32)

2.1.3 InChIKey

DTVFFZYFUUEQOE-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C25H32N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
436.5 g/mol
Property Name
XLogP3-AA
Property Value
1.1
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
6
Property Name
Exact Mass
Property Value
436.24744090 g/mol
Property Name
Monoisotopic Mass
Property Value
436.24744090 g/mol
Property Name
Topological Polar Surface Area
Property Value
90.5 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
691
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