(4aS,8aR)-6-{[2-(trifluoromethoxy)phenyl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 537965
• 分子式: C17H21F3N2O3
• 平均质量: 358.3554496
• 单一同位素质量: 358.1504272
• SMILES: [C@@]12(C(=O)O)CN(Cc3c(OC(F)(F)F)cccc3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O3/c18-17(19,20)25-13-5-2-1-4-12(13)10-22-9-6-14-16(11-22,15(23)24)7-3-8-21-14/h1-2,4-5,14,21H,3,6-11H2,(H,23,24)/t14-,16+/m1/s1
• InChIKey: UXPFNVANIYQCFA-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 32.688854 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 2.829567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48153234
• LogD (pH = 7.4): 0.58672607
• Log P: 0.63710755
• 摩尔折射率: 81.1733 cm^3

Provided by Chembridge

• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 3.11
• LOG S: -6.54