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

• ChemBase编号: 361003
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1c(SC)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccccc1SC
• InChI: InChI=1S/C19H31N3OS/c1-20-7-9-21(10-8-20)12-17-13-22(14-18(17)15-23)11-16-5-3-4-6-19(16)24-2/h3-6,17-18,23H,7-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: LLQUFFGPVGFMKF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[2-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[2-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-methylpiperazin-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): -4.3972845
• LogD (pH = 7.4): -1.2675815
• Log P: 1.4442252
• 摩尔折射率: 105.2805 cm^3
• 极化性: 41.06989 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: 0.53
• LOG S: -1.19
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6