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

• ChemBase编号: 494849
• 分子式: C20H32N2OS
• 平均质量: 348.54588
• 单一同位素质量: 348.22353465
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C20H32N2OS/c1-24-20-8-6-17(7-9-20)12-22-14-18(19(15-22)16-23)13-21-10-4-2-3-5-11-21/h6-9,18-19,23H,2-5,10-16H2,1H3/t18-,19-/m1/s1
• InChIKey: MARBUVXMCYTTHF-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3628345
• LogD (pH = 7.4): -0.25878742
• Log P: 2.8920405
• 摩尔折射率: 105.9734 cm^3
• 极化性: 41.391006 Å^3
• 极化表面积: 26.71 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: 3.02
• LOG S: -3.31
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6