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

• ChemBase编号: 640477
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: N1(C(=O)c2c(SC)cccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1ccccc1SC
• InChI: InChI=1S/C20H30N2O3S/c1-26-19-5-3-2-4-18(19)20(25)22-11-16(17(12-22)14-24)10-21-8-6-15(13-23)7-9-21/h2-5,15-17,23-24H,6-14H2,1H3/t16-,17-/m1/s1
• InChIKey: JIVFEBGSYKEOFU-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1405115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4959161
• LogD (pH = 7.4): -0.9297473
• Log P: 0.7323616
• 摩尔折射率: 108.1018 cm^3
• 极化性: 41.457672 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.17
• LOG S: -3.42
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6