[(3R,5R)-1-[2-(methylsulfanyl)pyridine-3-carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 525718
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)c2c(nccc2)SC)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cccnc1SC
• InChI: InChI=1S/C18H27N3O2S/c1-24-17-16(5-4-6-19-17)18(23)21-11-14(9-15(12-21)13-22)10-20-7-2-3-8-20/h4-6,14-15,22H,2-3,7-13H2,1H3/t14-,15-/m1/s1
• InChIKey: YGZFYQITZVIRIT-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2012248
• LogD (pH = 7.4): -0.90591365
• Log P: 1.1808525
• 摩尔折射率: 99.8581 cm^3
• 极化性: 38.117096 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.95
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5