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

• ChemBase编号: 777779
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: N1(C(=O)c2c(nccc2)SC)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)c1cccnc1SC
• InChI: InChI=1S/C20H23N3O3S/c1-13(24)22-18-12-23(20(25)16-5-4-10-21-19(16)27-3)11-17(18)14-6-8-15(26-2)9-7-14/h4-10,17-18H,11-12H2,1-3H3,(H,22,24)/t17-,18+/m0/s1
• InChIKey: JMORIRIFGKFIHF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-4-(4-methoxyphenyl)-1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.044472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7014858
• LogD (pH = 7.4): 1.7017579
• Log P: 1.7017614
• 摩尔折射率: 106.7801 cm^3
• 极化性: 40.81788 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.25
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5