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

• ChemBase编号: 445074
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: [C@@]12(C(=O)O)CN(Cc3c(C)cccc3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C17H24N2O2/c1-13-5-2-3-6-14(13)11-19-10-7-15-17(12-19,16(20)21)8-4-9-18-15/h2-3,5-6,15,18H,4,7-12H2,1H3,(H,20,21)/t15-,17+/m1/s1
• InChIKey: KCGFGJGXCLOATA-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1146517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0184598
• LogD (pH = 7.4): -1.256799
• Log P: -0.41933
• 摩尔折射率: 83.1442 cm^3
• 极化性: 32.61125 Å^3
• 极化表面积: 52.57 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: 2.62
• LOG S: -5.61
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3