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

• ChemBase编号: 348697
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)C2CCCC2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)C1CCCC1
• InChI: InChI=1S/C19H26N2O3/c1-13(22)20-18-12-21(19(23)15-5-3-4-6-15)11-17(18)14-7-9-16(24-2)10-8-14/h7-10,15,17-18H,3-6,11-12H2,1-2H3,(H,20,22)/t17-,18+/m0/s1
• InChIKey: JDUDYTXDRKVSNK-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5929365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5115178
• LogD (pH = 7.4): 1.5115182
• Log P: 1.5115182
• 摩尔折射率: 91.7953 cm^3
• 极化性: 35.90587 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.5
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4