1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 623096
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C20H30N2O2S/c1-25-19-7-5-16(6-8-19)11-20(24)22-13-17(18(14-22)15-23)12-21-9-3-2-4-10-21/h5-8,17-18,23H,2-4,9-15H2,1H3/t17-,18-/m1/s1
• InChIKey: ZBRHGHDRDFAVIR-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5485803
• LogD (pH = 7.4): -0.13467972
• Log P: 1.7842327
• 摩尔折射率: 105.7529 cm^3
• 极化性: 41.04766 Å^3
• 极化表面积: 43.78 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: 2.15
• LOG S: -3.68
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6