N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 827301
• 分子式: C14H17ClN2O2
• 平均质量: 280.74998
• 单一同位素质量: 280.09785547
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C14H17ClN2O2/c15-11-6-9(7-16-14(11)19)13(18)17-12-5-4-8-2-1-3-10(8)12/h6-8,10,12H,1-5H2,(H,16,19)(H,17,18)/t8-,10-,12-/m0/s1
• InChIKey: CYQAJFWCOZIQRC-PEXQALLHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-chloro-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.243556
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5169008
• LogD (pH = 7.4): 1.5114988
• Log P: 1.5169715
• 摩尔折射率: 73.7869 cm^3
• 极化性: 28.148485 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.02
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 2