(4aS,8aR)-6-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 739593
• 分子式: C17H20F4N2O2
• 平均质量: 360.3465128
• 单一同位素质量: 360.14609077
• SMILES: [C@@]12(C(=O)O)CN(Cc3cc(C(F)(F)F)c(cc3)F)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C17H20F4N2O2/c18-13-3-2-11(8-12(13)17(19,20)21)9-23-7-4-14-16(10-23,15(24)25)5-1-6-22-14/h2-3,8,14,22H,1,4-7,9-10H2,(H,24,25)/t14-,16+/m1/s1
• InChIKey: OVQGRIPZDWUINW-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[4-fluoro-3-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6430438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.733288
• LogD (pH = 7.4): 0.19675149
• Log P: 0.22824265
• 摩尔折射率: 84.2931 cm^3
• 极化性: 31.73556 Å^3
• 极化表面积: 52.57 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: 2.81
• LOG S: -6.3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3