(4aS,8aR)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 402260
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12c(C(=O)N3C[C@]4(C(=O)O)[C@@H](CC3)NCCC4)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c1-11-8-12(2)23-15(21-11)13(9-20-23)16(24)22-7-4-14-18(10-22,17(25)26)5-3-6-19-14/h8-9,14,19H,3-7,10H2,1-2H3,(H,25,26)/t14-,18+/m1/s1
• InChIKey: QBMAJJKLVXELGQ-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7285054
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4120355
• LogD (pH = 7.4): -2.4119241
• Log P: -2.4116359
• 摩尔折射率: 105.8889 cm^3
• 极化性: 35.980255 Å^3
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.3
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 2