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

• ChemBase编号: 546201
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-cyclohexanecarbonyl-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-cyclohexanecarbonyl-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(cyclohexylcarbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.90297
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.627179
• LogD (pH = 7.4): 2.6271796
• Log P: 2.6271796
• 摩尔折射率: 94.9743 cm^3
• 极化性: 36.989662 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.44
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3