(4aS,8aR)-6-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 373542
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12n(c(CC(=O)N3C[C@]4(C(=O)O)[C@H](NCCC4)CC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C19H24N4O3/c1-13-4-2-8-23-14(11-21-17(13)23)10-16(24)22-9-5-15-19(12-22,18(25)26)6-3-7-20-15/h2,4,8,11,15,20H,3,5-7,9-10,12H2,1H3,(H,25,26)/t15-,19+/m1/s1
• InChIKey: WUZQBEAXUDPHGK-BEFAXECRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2394478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0178323
• LogD (pH = 7.4): -2.2728763
• Log P: -2.236615
• 摩尔折射率: 97.2806 cm^3
• 极化性: 37.12161 Å^3
• 极化表面积: 86.94 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: 2
• Log P: 1.39
• LOG S: -2.99
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 3