4-(2-oxopyrrolidin-1-yl)-N-[(1R,2S)-2-phenylcyclohexyl]butanamide

• ChemBase ID: 515204
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: N1(C(=O)CCC1)CCCC(=O)N[C@H]1[C@H](c2ccccc2)CCCC1
• Canonical SMILES: O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)CCCN1CCCC1=O
• InChI: InChI=1S/C20H28N2O2/c23-19(12-6-14-22-15-7-13-20(22)24)21-18-11-5-4-10-17(18)16-8-2-1-3-9-16/h1-3,8-9,17-18H,4-7,10-15H2,(H,21,23)/t17-,18+/m0/s1
• InChIKey: GKYHYKBYAHTJLI-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxopyrrolidin-1-yl)-N-[(1R,2S)-2-phenylcyclohexyl]butanamide
• IUPAC Traditional name: 4-(2-oxopyrrolidin-1-yl)-N-[(1R,2S)-2-phenylcyclohexyl]butanamide
• Synonyms: 4-(2-oxopyrrolidin-1-yl)-N-[(1R*,2S*)-2-phenylcyclohexyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.879439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3625045
• LogD (pH = 7.4): 2.3625047
• Log P: 2.3625047
• Molar Refractivity: 94.9933 cm^3
• Polarizability: 37.06754 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -4.09
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6