(4aS,8aR)-6-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 498385
• 分子式: C15H21ClN4O3
• 平均质量: 340.80524
• 单一同位素质量: 340.13021823
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C[C@]2(C(=O)O)[C@@H](CC1)NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C15H21ClN4O3/c1-9-11(16)12(18-19(9)2)13(21)20-7-4-10-15(8-20,14(22)23)5-3-6-17-10/h10,17H,3-8H2,1-2H3,(H,22,23)/t10-,15+/m1/s1
• InChIKey: RRXBUZFVAXWBIQ-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.095904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.806168
• LogD (pH = 7.4): -1.8052589
• Log P: -1.804986
• 摩尔折射率: 96.918 cm^3
• 极化性: 32.70612 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.08
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2