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CID 44735849

PubChem CID
44735849
Structure
CID 44735849_small.png
Molecular Formula
Status
Non-live
Molecular Weight
403.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44735849.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(2-fluorophenyl)ethyl]-2-(3-methylpentanoyl)-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C23H34FN3O2/c1-3-17(2)14-21(28)27-15-19(23(16-27)9-12-25-13-10-23)22(29)26-11-8-18-6-4-5-7-20(18)24/h4-7,17,19,25H,3,8-16H2,1-2H3,(H,26,29)

2.1.3 InChIKey

NWRLBZDQPOUVFH-UHFFFAOYSA-N

2.1.4 SMILES

CCC(C)CC(=O)N1CC(C2(C1)CCNCC2)C(=O)NCCC3=CC=CC=C3F

2.2 Molecular Formula

C23H34FN3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
403.5 g/mol
Property Name
XLogP3-AA
Property Value
2.8
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
7
Property Name
Exact Mass
Property Value
403.26350550 g/mol
Property Name
Monoisotopic Mass
Property Value
403.26350550 g/mol
Property Name
Topological Polar Surface Area
Property Value
61.4 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
564
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