2-{2-[(4aR,8aS)-2-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 512244
• 分子式: C27H27F3N4O3
• 平均质量: 512.5234896
• 单一同位素质量: 512.2035254
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C[C@@H]2[C@@H](N(C(=O)CC2)Cc2ccc(C(F)(F)F)cc2)CC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C27H27F3N4O3/c1-17-21-4-2-3-5-22(21)26(37)34(31-17)16-25(36)32-13-12-23-19(15-32)8-11-24(35)33(23)14-18-6-9-20(10-7-18)27(28,29)30/h2-7,9-10,19,23H,8,11-16H2,1H3/t19-,23+/m1/s1
• InChIKey: KUXMNXNFUKCFNH-XXBNENTESA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4aR,8aS)-2-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-6-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(4aR,8aS)-2-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-6-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: (4aR*,8aS*)-6-[(4-methyl-1-oxo-2(1H)-phthalazinyl)acetyl]-1-[4-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.610991
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3046896
• LogD (pH = 7.4): 2.30469
• Log P: 2.30469
• 摩尔折射率: 131.5419 cm^3
• 极化性: 48.730698 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -5.71
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4