ethyl (4aS,8aR)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 515794
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: [C@]12(CN(C(=O)c3cc4n(nnn4)cc3)CC[C@H]1NCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C17H22N6O3/c1-2-26-16(25)17-6-3-7-18-13(17)5-8-22(11-17)15(24)12-4-9-23-14(10-12)19-20-21-23/h4,9-10,13,18H,2-3,5-8,11H2,1H3/t13-,17+/m1/s1
• InChIKey: ZQZJWDKFVQXZFP-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7591224
• LogD (pH = 7.4): -1.5261679
• Log P: 0.38178873
• 摩尔折射率: 106.0426 cm^3
• 极化性: 35.549747 Å^3
• 极化表面积: 101.72 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: 7
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.02
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 4