(4aS,8aR)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 589128
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: [C@@]12([C@H](N(Cc3cn(nc3)C)CCC2)CCN(C1)c1nccnc1)C(=O)O
• Canonical SMILES: Cn1ncc(c1)CN1CCC[C@]2([C@H]1CCN(C2)c1nccnc1)C(=O)O
• InChI: InChI=1S/C18H24N6O2/c1-22-11-14(9-21-22)12-23-7-2-4-18(17(25)26)13-24(8-3-15(18)23)16-10-19-5-6-20-16/h5-6,9-11,15H,2-4,7-8,12-13H2,1H3,(H,25,26)/t15-,18+/m1/s1
• InChIKey: QMESREMXYHAKDH-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyrazin-2-yl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyrazin-2-yl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(2-pyrazinyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9722033
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1770034
• LogD (pH = 7.4): -2.1889346
• Log P: -2.1766298
• 摩尔折射率: 108.7993 cm^3
• 极化性: 36.86736 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -5.36
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4