3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 497205
• 分子式: C28H31F3N2O2
• 平均质量: 484.5531496
• 单一同位素质量: 484.2337629
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNC1CC(OCC1)(C)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=c1c(CNC2CCOC(C2)(C)C)cc2c(n1Cc1cccc(c1)C(F)(F)F)cc1c(c2)CCC1
• InChI: InChI=1S/C28H31F3N2O2/c1-27(2)15-24(9-10-35-27)32-16-22-13-21-12-19-6-4-7-20(19)14-25(21)33(26(22)34)17-18-5-3-8-23(11-18)28(29,30)31/h3,5,8,11-14,24,32H,4,6-7,9-10,15-17H2,1-2H3
• InChIKey: CIIDQJQTPIHCAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]methyl}-1-[3-(trifluoromethyl)benzyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.06222
• LogD (pH = 7.4): 3.3949115
• Log P: 5.170031
• 摩尔折射率: 131.959 cm^3
• 极化性: 49.385887 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.8
• LOG S: -7.0
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 5