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

• ChemBase编号: 375986
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: N1(C(=O)c2c(nccc2)SC)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)c1cccnc1SC
• InChI: InChI=1S/C18H27N3O3S/c1-25-17-16(3-2-6-19-17)18(24)21-10-13(14(11-21)12-22)9-20-7-4-15(23)5-8-20/h2-3,6,13-15,22-23H,4-5,7-12H2,1H3/t13-,14-/m1/s1
• InChIKey: QSRRHNWEJCJJBX-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4160109
• LogD (pH = 7.4): -1.7283314
• Log P: -0.35145405
• 摩尔折射率: 101.4404 cm^3
• 极化性: 38.75268 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.17
• LOG S: -2.18
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5