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CID 44735390

PubChem CID
44735390
Structure
CID 44735390_small.png
Molecular Formula
Status
Non-live
Molecular Weight
387.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44735390.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(1-methoxybutan-2-yl)-2-(3-methylbenzoyl)-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C22H33N3O3/c1-4-18(14-28-3)24-20(26)19-13-25(15-22(19)8-10-23-11-9-22)21(27)17-7-5-6-16(2)12-17/h5-7,12,18-19,23H,4,8-11,13-15H2,1-3H3,(H,24,26)

2.1.3 InChIKey

RBRXCRWCUCMNAR-UHFFFAOYSA-N

2.1.4 SMILES

CCC(COC)NC(=O)C1CN(CC12CCNCC2)C(=O)C3=CC=CC(=C3)C

2.2 Molecular Formula

C22H33N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
387.5 g/mol
Property Name
XLogP3-AA
Property Value
1.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
387.25219192 g/mol
Property Name
Monoisotopic Mass
Property Value
387.25219192 g/mol
Property Name
Topological Polar Surface Area
Property Value
70.7 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
547
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