(4aR,8aS)-6-(oxane-4-carbonyl)-1-[(3,4,5-trifluorophenyl)methyl]-decahydro-1,6-naphthyridine

• ChemBase编号: 606249
• 分子式: C21H27F3N2O2
• 平均质量: 396.4464896
• 单一同位素质量: 396.20246277
• SMILES: N1(C(=O)C2CCOCC2)C[C@@H]2[C@@H](N(Cc3cc(c(c(c3)F)F)F)CCC2)CC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2Cc1cc(F)c(c(c1)F)F)C1CCOCC1
• InChI: InChI=1S/C21H27F3N2O2/c22-17-10-14(11-18(23)20(17)24)12-25-6-1-2-16-13-26(7-3-19(16)25)21(27)15-4-8-28-9-5-15/h10-11,15-16,19H,1-9,12-13H2/t16-,19+/m1/s1
• InChIKey: OSIFDJMYQGXLLS-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(oxane-4-carbonyl)-1-[(3,4,5-trifluorophenyl)methyl]-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-6-(oxane-4-carbonyl)-1-[(3,4,5-trifluorophenyl)methyl]-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-6-(tetrahydro-2H-pyran-4-ylcarbonyl)-1-(3,4,5-trifluorobenzyl)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): 0.6235138
• LogD (pH = 7.4): 2.1922636
• Log P: 2.467814
• 摩尔折射率: 101.0087 cm^3
• 极化性: 38.290665 Å^3
• 极化表面积: 32.78 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: 1.7
• LOG S: -2.78
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3