ethyl (4aS,8aR)-6-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 673089
• 分子式: C17H22ClN3O4
• 平均质量: 367.82728
• 单一同位素质量: 367.12988388
• SMILES: c1(C(=O)N2C[C@]3(C(=O)OCC)[C@@H](CC2)NCCC3)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H22ClN3O4/c1-2-25-16(24)17-5-3-6-19-13(17)4-7-21(10-17)15(23)11-8-12(18)14(22)20-9-11/h8-9,13,19H,2-7,10H2,1H3,(H,20,22)/t13-,17+/m1/s1
• InChIKey: KWCYTFYEQGAHGT-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 8.980014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0981717
• LogD (pH = 7.4): -1.8403624
• Log P: -0.58798045
• 摩尔折射率: 93.4714 cm^3
• 极化性: 36.024162 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.06
• LOG S: -3.24
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 4