(3S,4S)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(dimethylamino)pyrrolidin-3-ol

• ChemBase编号: 819277
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: N1(Cc2c(cc(c(c2)OC)SC)OC)C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: COc1cc(SC)c(cc1CN1C[C@@H]([C@H](C1)O)N(C)C)OC
• InChI: InChI=1S/C16H26N2O3S/c1-17(2)12-9-18(10-13(12)19)8-11-6-15(21-4)16(22-5)7-14(11)20-3/h6-7,12-13,19H,8-10H2,1-5H3/t12-,13-/m0/s1
• InChIKey: LAGGCRHWLCPIGW-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(dimethylamino)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(dimethylamino)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[2,5-dimethoxy-4-(methylthio)benzyl]-4-(dimethylamino)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.186002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6674187
• LogD (pH = 7.4): -0.034587976
• Log P: 1.5040689
• 摩尔折射率: 91.9688 cm^3
• 极化性: 36.083416 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.38
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6