5-chloro-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 642776
• 分子式: C15H19ClN2O4
• 平均质量: 326.77536
• 单一同位素质量: 326.10333478
• SMILES: c1(C(=O)NC2CC3(OCC2)CCOCC3)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C15H19ClN2O4/c16-12-7-10(9-17-14(12)20)13(19)18-11-1-4-22-15(8-11)2-5-21-6-3-15/h7,9,11H,1-6,8H2,(H,17,20)(H,18,19)
• InChIKey: IEUXTQIENNEYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-1,9-dioxaspiro[5.5]undec-4-yl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.243557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.62449455
• LogD (pH = 7.4): -0.6298968
• Log P: -0.6244242
• 摩尔折射率: 82.3953 cm^3
• 极化性: 31.449785 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.99
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 2