ethyl (4aS,8aR)-6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 754766
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: [C@@]12(C(=O)OCC)CN(Cc3nc(on3)C(C)(C)C)CC[C@H]1NCCC2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C18H30N4O3/c1-5-24-16(23)18-8-6-9-19-13(18)7-10-22(12-18)11-14-20-15(25-21-14)17(2,3)4/h13,19H,5-12H2,1-4H3/t13-,18+/m1/s1
• InChIKey: LQGBEJXBQRHRFV-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94645286
• LogD (pH = 7.4): 0.28874058
• Log P: 2.3935304
• 摩尔折射率: 95.8906 cm^3
• 极化性: 37.207153 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.02
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6