(4aS,8aR)-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 826944
• 分子式: C17H19F3N2O3
• 平均质量: 356.3395696
• 单一同位素质量: 356.13477714
• SMILES: [C@]12(CN(C(=O)c3ccc(C(F)(F)F)cc3)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O3/c18-17(19,20)12-4-2-11(3-5-12)14(23)22-9-6-13-16(10-22,15(24)25)7-1-8-21-13/h2-5,13,21H,1,6-10H2,(H,24,25)/t13-,16+/m1/s1
• InChIKey: VQWYCJNNOVJALI-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0779915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54557973
• LogD (pH = 7.4): -0.5447272
• Log P: -0.5444533
• 摩尔折射率: 84.4058 cm^3
• 极化性: 31.534885 Å^3
• 极化表面积: 69.64 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: 1.76
• LOG S: -3.3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2