N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-chloro-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 521330
• 分子式: C14H19ClN4O2
• 平均质量: 310.77926
• 单一同位素质量: 310.11965355
• SMILES: c1(C(=O)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C14H19ClN4O2/c1-18-2-3-19-7-10(5-11(19)8-18)17-14(21)12-4-9(15)6-16-13(12)20/h4,6,10-11H,2-3,5,7-8H2,1H3,(H,16,20)(H,17,21)/t10-,11-/m0/s1
• InChIKey: XKGGYKGUSXMZSU-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-chloro-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.364958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6623464
• LogD (pH = 7.4): -1.9781969
• Log P: -0.9611395
• 摩尔折射率: 81.8607 cm^3
• 极化性: 31.20036 Å^3
• 极化表面积: 64.68 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: -1.94
• LOG S: -1.12
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 2