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

• ChemBase编号: 428633
• 分子式: C24H25F3N2O
• 平均质量: 414.4633096
• 单一同位素质量: 414.19189809
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNC(C)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(NCc1cc2cc3CCCc3cc2n(c1=O)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H25F3N2O/c1-15(2)28-13-20-11-19-10-17-6-4-7-18(17)12-22(19)29(23(20)30)14-16-5-3-8-21(9-16)24(25,26)27/h3,5,8-12,15,28H,4,6-7,13-14H2,1-2H3
• InChIKey: WAPSLXITSHVYKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(propan-2-yl)amino]methyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-[(isopropylamino)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-[(isopropylamino)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: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2030466
• LogD (pH = 7.4): 3.5955513
• Log P: 5.2850766
• 摩尔折射率: 113.5939 cm^3
• 极化性: 42.04668 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.96
• LOG S: -6.17
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 4