(4aS,8aR)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 720088
• 分子式: C17H20ClFN2O3
• 平均质量: 354.8037032
• 单一同位素质量: 354.11464841
• SMILES: [C@]12(CN(C(=O)Cc3c(F)cccc3Cl)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: O=C(N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H20ClFN2O3/c18-12-3-1-4-13(19)11(12)9-15(22)21-8-5-14-17(10-21,16(23)24)6-2-7-20-14/h1,3-4,14,20H,2,5-10H2,(H,23,24)/t14-,17+/m1/s1
• InChIKey: GJGJTJJMRCDOEU-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(2-chloro-6-fluorophenyl)acetyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2014194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69695294
• LogD (pH = 7.4): -0.6956598
• Log P: -0.69539446
• 摩尔折射率: 87.5047 cm^3
• 极化性: 34.023403 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.5
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3