ethyl (4aS,8aR)-6-{imidazo[1,2-b]pyridazine-3-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 712080
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(n2c(nc1)cccn2)C(=O)N1C[C@]2(C(=O)OCC)[C@@H](CC1)NCCC2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cnc2n1nccc2
• InChI: InChI=1S/C18H23N5O3/c1-2-26-17(25)18-7-4-8-19-14(18)6-10-22(12-18)16(24)13-11-20-15-5-3-9-21-23(13)15/h3,5,9,11,14,19H,2,4,6-8,10,12H2,1H3/t14-,18+/m1/s1
• InChIKey: JOBMQOPYWGRCBD-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-{imidazo[1,2-b]pyridazine-3-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-{imidazo[1,2-b]pyridazine-3-carbonyl}-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-(imidazo[1,2-b]pyridazin-3-ylcarbonyl)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): -2.9891474
• LogD (pH = 7.4): -1.756127
• Log P: 0.1518299
• 摩尔折射率: 105.5429 cm^3
• 极化性: 36.377804 Å^3
• 极化表面积: 88.83 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: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.29
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4