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

• ChemBase编号: 384413
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1(C(=O)c2c(nccc2)SC)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1cccnc1SC
• InChI: InChI=1S/C19H29N3O3S/c1-26-18-17(3-2-6-20-18)19(25)22-10-15(16(11-22)13-24)9-21-7-4-14(12-23)5-8-21/h2-3,6,14-16,23-24H,4-5,7-13H2,1H3/t15-,16-/m1/s1
• InChIKey: XIYDPZBZWHGNOU-HZPDHXFCSA-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)pyridine-3-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-3-yl]methanol
• 别名: {1-[((3R*,4R*)-4-(hydroxymethyl)-1-{[2-(methylthio)pyridin-3-yl]carbonyl}pyrrolidin-3-yl)methyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.1405115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1058526
• LogD (pH = 7.4): -1.5254995
• Log P: 0.1091467
• 摩尔折射率: 106.2584 cm^3
• 极化性: 40.589848 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.85
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6