3-({1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 543003
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C1(C(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C23H26N2O3/c1-28-20-7-5-19(6-8-20)23(10-11-23)22(27)25-12-9-17(15-25)13-16-3-2-4-18(14-16)21(24)26/h2-8,14,17H,9-13,15H2,1H3,(H2,24,26)
• InChIKey: IGFRZRSVIBNKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-[(1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}pyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9287896
• LogD (pH = 7.4): 2.9287903
• Log P: 2.9287903
• 摩尔折射率: 108.5047 cm^3
• 极化性: 41.590427 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.2
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6