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

• ChemBase编号: 706223
• 分子式: C19H30N2OS
• 平均质量: 334.5193
• 单一同位素质量: 334.20788459
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1c(SC)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccccc1SC
• InChI: InChI=1S/C19H30N2OS/c1-23-19-8-4-3-7-16(19)11-21-13-17(18(14-21)15-22)12-20-9-5-2-6-10-20/h3-4,7-8,17-18,22H,2,5-6,9-15H2,1H3/t17-,18-/m1/s1
• InChIKey: JJXUYFKAKKSFNF-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0259778
• LogD (pH = 7.4): -0.4927399
• Log P: 2.4474716
• 摩尔折射率: 101.3724 cm^3
• 极化性: 39.546787 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: 2.46
• LOG S: -2.73
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6