(4aS,8aR)-6-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 671449
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1C[C@]2(C(=O)O)[C@H](NCCC2)CC1
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C16H22N6O3/c1-10-18-15-19-11(7-13(23)22(15)20-10)8-21-6-3-12-16(9-21,14(24)25)4-2-5-17-12/h7,12,17,23H,2-6,8-9H2,1H3,(H,24,25)/t12-,16+/m1/s1
• InChIKey: OYTIVWANJXICIE-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1391335
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.7304332
• LogD (pH = 7.4): -2.4038284
• Log P: -2.3111978
• 摩尔折射率: 100.9863 cm^3
• 极化性: 34.49103 Å^3
• 极化表面积: 115.88 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: 8
• 质子供体: 3
• Log P: -0.12
• LOG S: -3.69
• 极化表面积: 115.88 Å^2
• 可自由旋转的化学键: 3