[(3R,4R)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 424172
• 分子式: C20H32N2O3S
• 平均质量: 380.54468
• 单一同位素质量: 380.21336389
• SMILES: N1(Cc2c(cc(c(c2)OC)SC)OC)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1cc(OC)c(cc1OC)SC
• InChI: InChI=1S/C20H32N2O3S/c1-24-18-9-20(26-3)19(25-2)8-15(18)10-22-12-16(17(13-22)14-23)11-21-6-4-5-7-21/h8-9,16-17,23H,4-7,10-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: SGCYENUMSQPNKE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[2,5-dimethoxy-4-(methylthio)benzyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.896151
• LogD (pH = 7.4): -0.96441954
• Log P: 1.6875606
• 摩尔折射率: 109.6978 cm^3
• 极化性: 42.72104 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.51
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8