ethyl (4aS,8aR)-6-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 824901
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: [C@@]12(C(=O)OCC)CN(Cc3c(c(=O)c(c[nH]3)C)C)CC[C@H]1NCCC2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C19H29N3O3/c1-4-25-18(24)19-7-5-8-20-16(19)6-9-22(12-19)11-15-14(3)17(23)13(2)10-21-15/h10,16,20H,4-9,11-12H2,1-3H3,(H,21,23)/t16-,19+/m1/s1
• InChIKey: FCGFUJGBMWQLNV-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 13.837927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4621263
• LogD (pH = 7.4): -0.8119914
• Log P: 1.2096256
• 摩尔折射率: 98.4402 cm^3
• 极化性: 38.0844 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.56
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5