(4aS,8aR)-6-[3-(1H-imidazol-2-yl)benzoyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 839100
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: [C@]12(CN(C(=O)c3cc(c4ncc[nH]4)ccc3)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C19H22N4O3/c24-17(14-4-1-3-13(11-14)16-21-8-9-22-16)23-10-5-15-19(12-23,18(25)26)6-2-7-20-15/h1,3-4,8-9,11,15,20H,2,5-7,10,12H2,(H,21,22)(H,25,26)/t15-,19+/m1/s1
• InChIKey: QZMVOLUZOCGNPO-BEFAXECRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2104578
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.181518
• LogD (pH = 7.4): -1.5441798
• Log P: -1.524519
• 摩尔折射率: 106.4885 cm^3
• 极化性: 37.404808 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.73
• LOG S: -2.41
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 3