7-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 672663
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccc(cc1)C(=O)N1CCCC1)COCC2
• InChI: InChI=1S/C20H26N2O3/c23-18-7-8-20(9-12-25-15-20)14-22(18)13-16-3-5-17(6-4-16)19(24)21-10-1-2-11-21/h3-6H,1-2,7-15H2
• InChIKey: ZUKUVNLOQHHVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-[4-(pyrrolidin-1-ylcarbonyl)benzyl]-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1486944
• LogD (pH = 7.4): 1.1486946
• Log P: 1.1486946
• Molar Refractivity: 96.445 cm^3
• Polarizability: 36.818222 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.13
• LOG S: -3.14
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3