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

• ChemBase编号: 330131
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)CC1CCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)CC1CCC1
• InChI: InChI=1S/C18H26N2O2/c1-13(21)19-18-12-20(10-14-4-3-5-14)11-17(18)15-6-8-16(22-2)9-7-15/h6-9,14,17-18H,3-5,10-12H2,1-2H3,(H,19,21)/t17-,18+/m0/s1
• InChIKey: NTPNPFQBDXTCDE-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.748242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3969147
• LogD (pH = 7.4): 0.15889703
• Log P: 1.8408363
• 摩尔折射率: 87.4659 cm^3
• 极化性: 34.37864 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.57
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5