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

• ChemBase编号: 789636
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C18H28N2OS/c1-22-18-6-4-5-15(9-18)10-20-12-16(17(13-20)14-21)11-19-7-2-3-8-19/h4-6,9,16-17,21H,2-3,7-8,10-14H2,1H3/t16-,17-/m1/s1
• InChIKey: GCPCPPRTXYMKIT-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[3-(methylsulfanyl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{[3-(methylsulfanyl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[3-(methylthio)benzyl]-4-(pyrrolidin-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): -3.2928333
• LogD (pH = 7.4): -0.9131792
• Log P: 2.002903
• 摩尔折射率: 96.7714 cm^3
• 极化性: 37.700397 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: 1.89
• LOG S: -2.14
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6