(4aS,8aR)-6-[(8-chloroquinolin-2-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 451056
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: [C@@]12(C(=O)O)CN(Cc3nc4c(Cl)cccc4cc3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H22ClN3O2/c20-15-4-1-3-13-5-6-14(22-17(13)15)11-23-10-7-16-19(12-23,18(24)25)8-2-9-21-16/h1,3-6,16,21H,2,7-12H2,(H,24,25)/t16-,19+/m1/s1
• InChIKey: ZHFKWAHVPFUZIX-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7130022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.85257894
• LogD (pH = 7.4): 0.02539754
• Log P: 0.052588247
• 摩尔折射率: 96.3069 cm^3
• 极化性: 39.345802 Å^3
• 极化表面积: 65.46 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -5.83
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3