4-{[(4aS,8aR)-1-butyl-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 349417
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-2-3-7-21-14-6-8-20(10-12(14)4-5-15(21)22)11-13-9-18-19-16(13)17(23)24/h9,12,14H,2-8,10-11H2,1H3,(H,18,19)(H,23,24)/t12-,14+/m0/s1
• InChIKey: OEMVDBCAXPGKQH-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4aS,8aR)-1-butyl-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[(4aS,8aR)-1-butyl-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[(4aS*,8aR*)-1-butyl-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8023248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6193197
• LogD (pH = 7.4): -1.654946
• Log P: -1.6198856
• 摩尔折射率: 91.4083 cm^3
• 极化性: 34.7307 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.51
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6