(4aR,8aS)-1-(oxane-4-carbonyl)-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridine

• ChemBase编号: 781672
• 分子式: C22H27F3N2O3
• 平均质量: 424.4565896
• 单一同位素质量: 424.19737739
• SMILES: N1(C(=O)C2CCOCC2)[C@@H]2[C@@H](CN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F)C1CCOCC1
• InChI: InChI=1S/C22H27F3N2O3/c23-22(24,25)18-5-3-15(4-6-18)20(28)26-11-7-19-17(14-26)2-1-10-27(19)21(29)16-8-12-30-13-9-16/h3-6,16-17,19H,1-2,7-14H2/t17-,19+/m1/s1
• InChIKey: UFOBHELDWAJVBD-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(oxane-4-carbonyl)-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-1-(oxane-4-carbonyl)-6-[4-(trifluoromethyl)benzoyl]-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-6-[4-(trifluoromethyl)benzoyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.274148
• LogD (pH = 7.4): 2.2741523
• Log P: 2.2741523
• 摩尔折射率: 106.6623 cm^3
• 极化性: 39.783268 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -3.88
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2