ethyl (4aS,8aR)-6-[(4-methyl-1H-imidazol-5-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 719728
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: [C@@]12(C(=O)OCC)CN(Cc3c(nc[nH]3)C)CC[C@H]1NCCC2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H26N4O2/c1-3-22-15(21)16-6-4-7-17-14(16)5-8-20(10-16)9-13-12(2)18-11-19-13/h11,14,17H,3-10H2,1-2H3,(H,18,19)/t14-,16+/m1/s1
• InChIKey: INOJCAHZNDCTOM-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-[(4-methyl-1H-imidazol-5-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-[(5-methyl-3H-imidazol-4-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-[(4-methyl-1H-imidazol-5-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3480268
• LogD (pH = 7.4): -2.0876873
• Log P: 0.12840758
• 摩尔折射率: 85.0445 cm^3
• 极化性: 33.370216 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.055681

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -1.4
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5