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

• ChemBase编号: 346669
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO)Cc1cc(SC)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)Cc1cccc(c1)SC
• InChI: InChI=1S/C20H32N2O2S/c1-25-20-4-2-3-17(9-20)10-22-12-18(19(13-22)15-24)11-21-7-5-16(14-23)6-8-21/h2-4,9,16,18-19,23-24H,5-8,10-15H2,1H3/t18-,19-/m1/s1
• InChIKey: BUCDHLDTTAZYJI-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8646178
• LogD (pH = 7.4): -1.2316518
• Log P: 1.3757659
• 摩尔折射率: 107.7727 cm^3
• 极化性: 41.98979 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -1.94
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7