N-[(3S,4R)-1-cyclohexanecarbonyl-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 546201
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: N1(C(=O)C2CCCCC2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)C1CCCCC1
• InChI: InChI=1S/C20H28N2O2/c1-14-8-10-16(11-9-14)18-12-22(13-19(18)21-15(2)23)20(24)17-6-4-3-5-7-17/h8-11,17-19H,3-7,12-13H2,1-2H3,(H,21,23)/t18-,19+/m0/s1
• InChIKey: VQOUTIJVIWEVNW-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-cyclohexanecarbonyl-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-cyclohexanecarbonyl-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(cyclohexylcarbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.90297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.627179
• LogD (pH = 7.4): 2.6271796
• Log P: 2.6271796
• Molar Refractivity: 94.9743 cm^3
• Polarizability: 36.989662 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.33
• LOG S: -4.44
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3