(4aS,8aR)-6-[3-(2,4-difluorophenyl)propanoyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 595062
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: [C@]12(CN(C(=O)CCc3c(cc(cc3)F)F)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)CCC(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C18H22F2N2O3/c19-13-4-2-12(14(20)10-13)3-5-16(23)22-9-6-15-18(11-22,17(24)25)7-1-8-21-15/h2,4,10,15,21H,1,3,5-9,11H2,(H,24,25)/t15-,18+/m1/s1
• InChIKey: UCUGZVMGUVJJJU-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[3-(2,4-difluorophenyl)propanoyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[3-(2,4-difluorophenyl)propanoyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[3-(2,4-difluorophenyl)propanoyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.228743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7138416
• LogD (pH = 7.4): -0.71243286
• Log P: -0.7121697
• 摩尔折射率: 87.5173 cm^3
• 极化性: 33.668713 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.86
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4