(4aR,8aS)-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridine

• ChemBase编号: 651394
• 分子式: C22H25F3N4O2
• 平均质量: 434.4547096
• 单一同位素质量: 434.19296072
• SMILES: c1(nn(c(c1)C)C)C(=O)N1[C@@H]2[C@@H](CN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C22H25F3N4O2/c1-14-12-18(26-27(14)2)21(31)29-10-3-4-16-13-28(11-9-19(16)29)20(30)15-5-7-17(8-6-15)22(23,24)25/h5-8,12,16,19H,3-4,9-11,13H2,1-2H3/t16-,19+/m1/s1
• InChIKey: XDZCEGRBOWPWMA-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-1-(1,5-dimethylpyrazole-3-carbonyl)-6-[4-(trifluoromethyl)benzoyl]-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-1-[(1,5-dimethyl-1H-pyrazol-3-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): 2.7205884
• LogD (pH = 7.4): 2.7205927
• Log P: 2.7205927
• 摩尔折射率: 122.2632 cm^3
• 极化性: 40.346924 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: 2.14
• LOG S: -6.23
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2