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

• ChemBase编号: 490986
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)c2c(nccc2)SC)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cccnc1SC
• InChI: InChI=1S/C20H25N3O2S/c1-22(2)18-13-23(20(24)16-6-5-11-21-19(16)26-4)12-17(18)14-7-9-15(25-3)10-8-14/h5-11,17-18H,12-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: BVQZCVPITYYTQS-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17917353
• LogD (pH = 7.4): 1.5719098
• Log P: 2.698543
• 摩尔折射率: 107.4056 cm^3
• 极化性: 41.12534 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 1.77
• LOG S: -3.42
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5