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

• ChemBase编号: 509683
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)C2CCCC2)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)C1CCCC1
• InChI: InChI=1S/C19H26N2O2/c1-13-7-9-15(10-8-13)17-11-21(12-18(17)20-14(2)22)19(23)16-5-3-4-6-16/h7-10,16-18H,3-6,11-12H2,1-2H3,(H,20,22)/t17-,18+/m0/s1
• InChIKey: RVNOZJUMRIBSGG-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8679905
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1826105
• LogD (pH = 7.4): 2.182611
• Log P: 2.182611
• 摩尔折射率: 90.3733 cm^3
• 极化性: 35.147705 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: 2.77
• LOG S: -3.86
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3