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

• ChemBase编号: 494772
• 分子式: C29H28F3N3O
• 平均质量: 491.5473296
• 单一同位素质量: 491.21844719
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CN(Cc1ccncc1)CC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN(Cc1cc2cc3CCCc3cc2n(c1=O)Cc1cccc(c1)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C29H28F3N3O/c1-2-34(17-20-9-11-33-12-10-20)19-25-15-24-14-22-6-4-7-23(22)16-27(24)35(28(25)36)18-21-5-3-8-26(13-21)29(30,31)32/h3,5,8-16H,2,4,6-7,17-19H2,1H3
• InChIKey: OYSWXYVDSCWCAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-{[ethyl(4-pyridinylmethyl)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: 0
• LogD (pH = 5.5): 3.167867
• LogD (pH = 7.4): 4.9420176
• Log P: 5.75835
• 摩尔折射率: 136.9255 cm^3
• 极化性: 50.720123 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.0
• LOG S: -5.58
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6