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

• ChemBase编号: 660168
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [C@@]12(C(=O)OCC)CN(Cc3nc(on3)c3ccccc3)CC[C@H]1NCCC2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-2-26-19(25)20-10-6-11-21-16(20)9-12-24(14-20)13-17-22-18(27-23-17)15-7-4-3-5-8-15/h3-5,7-8,16,21H,2,6,9-14H2,1H3/t16-,20+/m1/s1
• InChIKey: IHUBDUSUIGXGLY-UZLBHIALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.3536079
• Log P: 2.4613242
• 摩尔折射率: 112.8491 cm^3
• 极化性: 40.176487 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
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0025157

Provided by Chembridge

• Log P: 3.62
• LOG S: -3.98
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1