[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[2-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 755231
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1c(SC)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccccc1SC
• InChI: InChI=1S/C20H33N3OS/c1-21-8-5-9-22(11-10-21)13-18-14-23(15-19(18)16-24)12-17-6-3-4-7-20(17)25-2/h3-4,6-7,18-19,24H,5,8-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: NKFARTLYRITUBN-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.9253864
• LogD (pH = 7.4): -2.1056557
• Log P: 1.504185
• 摩尔折射率: 110.1459 cm^3
• 极化性: 42.91507 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.97
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6