3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 640422
• 分子式: C25H27F3N2O2
• 平均质量: 444.4892896
• 单一同位素质量: 444.20246277
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNC(CO)(C)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCC(NCc1cc2cc3CCCc3cc2n(c1=O)Cc1cccc(c1)C(F)(F)F)(C)C
• InChI: InChI=1S/C25H27F3N2O2/c1-24(2,15-31)29-13-20-11-19-10-17-6-4-7-18(17)12-22(19)30(23(20)32)14-16-5-3-8-21(9-16)25(26,27)28/h3,5,8-12,29,31H,4,6-7,13-15H2,1-2H3
• InChIKey: FURUTAQTJXJHBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-{[(2-hydroxy-1,1-dimethylethyl)amino]methyl}-1-[3-(trifluoromethyl)benzyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• Acid pKa: 14.794559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6405481
• LogD (pH = 7.4): 3.2738948
• Log P: 4.518743
• 摩尔折射率: 119.7758 cm^3
• 极化性: 44.53493 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.24
• LOG S: -5.86
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6