ethyl (4aS,8aR)-6-(quinoxalin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 359467
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: [C@]12(CN(c3nc4c(nc3)cccc4)CC[C@H]1NCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-2-25-18(24)19-9-5-10-20-16(19)8-11-23(13-19)17-12-21-14-6-3-4-7-15(14)22-17/h3-4,6-7,12,16,20H,2,5,8-11,13H2,1H3/t16-,19+/m1/s1
• InChIKey: MEXQZIMIKLVOIF-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-(quinoxalin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-(quinoxalin-2-yl)-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-(2-quinoxalinyl)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): -0.8346139
• LogD (pH = 7.4): 0.47568214
• Log P: 2.2824435
• 摩尔折射率: 95.2125 cm^3
• 极化性: 38.280083 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.22
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4