(4aR,8aS)-1-(1-methyl-1H-pyrazole-5-carbonyl)-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridine

• ChemBase编号: 656643
• 分子式: C21H23F3N4O2
• 平均质量: 420.4281296
• 单一同位素质量: 420.17731066
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccnn1C
• InChI: InChI=1S/C21H23F3N4O2/c1-26-18(8-10-25-26)20(30)28-11-2-3-15-13-27(12-9-17(15)28)19(29)14-4-6-16(7-5-14)21(22,23)24/h4-8,10,15,17H,2-3,9,11-13H2,1H3/t15-,17+/m1/s1
• InChIKey: SEPUHVVQVZVCBA-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(1-methyl-1H-pyrazole-5-carbonyl)-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-1-(2-methylpyrazole-3-carbonyl)-6-[4-(trifluoromethyl)benzoyl]-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 2.0551672
• LogD (pH = 7.4): 2.055182
• Log P: 2.0551822
• 摩尔折射率: 117.363 cm^3
• 极化性: 38.599957 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.87
• LOG S: -5.4
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2