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

• ChemBase编号: 453942
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: [C@]12(CN(C(=O)c3c(c4n(ccn4)C)cccc3)CC[C@H]1NCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C22H28N4O3/c1-3-29-21(28)22-10-6-11-23-18(22)9-13-26(15-22)20(27)17-8-5-4-7-16(17)19-24-12-14-25(19)2/h4-5,7-8,12,14,18,23H,3,6,9-11,13,15H2,1-2H3/t18-,22+/m1/s1
• InChIKey: KTFHRPNJDLEFJH-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-[2-(1-methylimidazol-2-yl)benzoyl]-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]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): -1.9510086
• LogD (pH = 7.4): -0.239889
• Log P: 1.6820782
• 摩尔折射率: 120.9029 cm^3
• 极化性: 43.09784 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.54
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5