ethyl (4aS,8aR)-6-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 629243
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: [C@]12(CN(C(=O)CCn3c(ncc3)CC)CC[C@H]1NCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C19H30N4O3/c1-3-16-21-10-13-22(16)12-7-17(24)23-11-6-15-19(14-23,8-5-9-20-15)18(25)26-4-2/h10,13,15,20H,3-9,11-12,14H2,1-2H3/t15-,19+/m1/s1
• InChIKey: HQYRWLGRNDKKRV-BEFAXECRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5965478
• LogD (pH = 7.4): -1.5665902
• Log P: 0.53832173
• 摩尔折射率: 98.3967 cm^3
• 极化性: 38.59391 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.18
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7