(4aS,8aR)-6-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 351394
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [C@@]12(C(=O)O)CN(Cc3n(c4ccc(cc4)OC)ccn3)CC[C@H]1NCCC2
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C20H26N4O3/c1-27-16-5-3-15(4-6-16)24-12-10-22-18(24)13-23-11-7-17-20(14-23,19(25)26)8-2-9-21-17/h3-6,10,12,17,21H,2,7-9,11,13-14H2,1H3,(H,25,26)/t17-,20+/m1/s1
• InChIKey: KDJOYTYUNZTULP-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.568341
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1317985
• LogD (pH = 7.4): -1.1570958
• Log P: -1.1146958
• 摩尔折射率: 111.8416 cm^3
• 极化性: 40.448215 Å^3
• 极化表面积: 79.62 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: 6
• 质子供体: 2
• Log P: 2.92
• LOG S: -6.46
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5