(4aS,8aR)-6-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 534222
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(C(=O)N2C[C@]3(C(=O)O)[C@@H](CC2)NCCC3)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O)C
• InChI: InChI=1S/C17H26N4O3/c1-3-8-21-10-13(12(2)19-21)15(22)20-9-5-14-17(11-20,16(23)24)6-4-7-18-14/h10,14,18H,3-9,11H2,1-2H3,(H,23,24)/t14-,17+/m1/s1
• InChIKey: LLUPMLIUJRFJDS-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-(3-methyl-1-propylpyrazole-4-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1157987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9850302
• LogD (pH = 7.4): -1.9840184
• Log P: -1.9837476
• 摩尔折射率: 101.1996 cm^3
• 极化性: 34.387882 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.22
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4