[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[4-(methylsulfanyl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 849925
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1(C(=O)c2ccc(SC)cc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)SC)C
• InChI: InChI=1S/C17H26N2O2S/c1-4-18(2)9-14-10-19(11-15(14)12-20)17(21)13-5-7-16(22-3)8-6-13/h5-8,14-15,20H,4,9-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: JFOYTBDGQYVOBS-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[4-(methylsulfanyl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[4-(methylsulfanyl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[4-(methylthio)benzoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.069225
• LogD (pH = 7.4): -0.7680125
• Log P: 1.3105092
• 摩尔折射率: 94.3081 cm^3
• 极化性: 36.03421 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.21
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6