4-[2-(methylsulfanyl)pyridine-3-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 687292
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: C(=O)(N1CC(CN2CCCC2)(O)COCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H25N3O3S/c1-24-15-14(5-4-6-18-15)16(21)20-9-10-23-13-17(22,12-20)11-19-7-2-3-8-19/h4-6,22H,2-3,7-13H2,1H3
• InChIKey: ZDDQIVRROKSQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methylsulfanyl)pyridine-3-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(methylsulfanyl)pyridine-3-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-{[2-(methylthio)pyridin-3-yl]carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.437513
• LogD (pH = 7.4): -0.85531974
• Log P: 0.7756158
• 摩尔折射率: 96.332 cm^3
• 极化性: 36.98726 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.81
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4