N-[(3S,4R)-1-(4-cyanopyridin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 836487
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(c2nccc(C#N)c2)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)c1nccc(c1)C#N
• InChI: InChI=1S/C19H20N4O2/c1-13(24)22-18-12-23(19-9-14(10-20)7-8-21-19)11-17(18)15-3-5-16(25-2)6-4-15/h3-9,17-18H,11-12H2,1-2H3,(H,22,24)/t17-,18+/m0/s1
• InChIKey: ATHITHYAXFMSQT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(4-cyanopyridin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(4-cyanopyridin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(4-cyano-2-pyridinyl)-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.317457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7395082
• LogD (pH = 7.4): 1.7396896
• Log P: 1.7396919
• 摩尔折射率: 95.2996 cm^3
• 极化性: 36.04235 Å^3
• 极化表面积: 78.25 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.87
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4