ethyl (4aS,8aR)-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 479215
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2C[C@]3(C(=O)OCC)[C@@H](CC2)NCCC3)c2n(nc1)cccc2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H24N4O3/c1-2-26-18(25)19-8-5-9-20-16(19)7-11-22(13-19)17(24)14-12-21-23-10-4-3-6-15(14)23/h3-4,6,10,12,16,20H,2,5,7-9,11,13H2,1H3/t16-,19+/m1/s1
• InChIKey: LEKZPVPVLGCKRP-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0588825
• LogD (pH = 7.4): -0.82591754
• Log P: 1.0820391
• 摩尔折射率: 107.8697 cm^3
• 极化性: 37.892094 Å^3
• 极化表面积: 75.94 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: 1.24
• LOG S: -2.86
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4