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

• ChemBase编号: 477028
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: [C@@]12([C@H](N(CCC2)C)CCN(C1)Cc1c(cc(cc1)F)F)C(=O)O
• Canonical SMILES: CN1CCC[C@]2([C@H]1CCN(C2)Cc1ccc(cc1F)F)C(=O)O
• InChI: InChI=1S/C17H22F2N2O2/c1-20-7-2-6-17(16(22)23)11-21(8-5-15(17)20)10-12-3-4-13(18)9-14(12)19/h3-4,9,15H,2,5-8,10-11H2,1H3,(H,22,23)/t15-,17+/m1/s1
• InChIKey: IJWIOCMZTVDQTA-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.669986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4443318
• LogD (pH = 7.4): -0.4259368
• Log P: -0.38666198
• 摩尔折射率: 83.8305 cm^3
• 极化性: 32.074127 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.69
• LOG S: -5.93
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3