[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}pyrrolidin-3-yl]methanol

• ChemBase编号: 692178
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: N1(c2ncc(cc2)CSC)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: CSCc1ccc(nc1)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• InChI: InChI=1S/C19H31N3O2S/c1-25-14-16-2-3-19(20-8-16)22-10-17(18(11-22)13-24)9-21-6-4-15(12-23)5-7-21/h2-3,8,15,17-18,23-24H,4-7,9-14H2,1H3/t17-,18-/m1/s1
• InChIKey: YYFZAJBDJXOATC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}pyrrolidin-3-yl]methanol
• 别名: {1-[((3R*,4R*)-4-(hydroxymethyl)-1-{5-[(methylthio)methyl]pyridin-2-yl}pyrrolidin-3-yl)methyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.140554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6227202
• LogD (pH = 7.4): -0.6038115
• Log P: 1.1620098
• 摩尔折射率: 106.5518 cm^3
• 极化性: 40.71665 Å^3
• 极化表面积: 59.83 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: 0.23
• LOG S: -1.05
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7