(4aS,8aR)-6-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 631004
• 分子式: C16H25ClN4O2
• 平均质量: 340.8483
• 单一同位素质量: 340.16660374
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@]2(C(=O)O)[C@H](NCCC2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O)Cl)C
• InChI: InChI=1S/C16H25ClN4O2/c1-3-12-11(14(17)20(2)19-12)9-21-8-5-13-16(10-21,15(22)23)6-4-7-18-13/h13,18H,3-10H2,1-2H3,(H,22,23)/t13-,16+/m1/s1
• InChIKey: KUPCIHRBSQJKOX-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.741432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5550447
• LogD (pH = 7.4): -1.3073419
• Log P: -1.2174008
• 摩尔折射率: 101.0307 cm^3
• 极化性: 34.968246 Å^3
• 极化表面积: 70.39 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: 2.0
• LOG S: -5.46
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4