N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)benzamide

• ChemBase编号: 855297
• 分子式: C32H35F3N4O3
• 平均质量: 580.6405096
• 单一同位素质量: 580.26612566
• SMILES: c1(c(CN(C(=O)c2c(C(F)(F)F)cccc2)CCCN2C(=O)CCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C1CCCN1CCCN(C(=O)c1ccccc1C(F)(F)F)Cc1cc2cc3CCCc3cc2nc1N1CCOCC1
• InChI: InChI=1S/C32H35F3N4O3/c33-32(34,35)27-9-2-1-8-26(27)31(41)39(13-5-12-37-11-4-10-29(37)40)21-25-19-24-18-22-6-3-7-23(22)20-28(24)36-30(25)38-14-16-42-17-15-38/h1-2,8-9,18-20H,3-7,10-17,21H2
• InChIKey: MHPSGQBZRHGEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)benzamide
• 别名: N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5341873
• LogD (pH = 7.4): 5.042475
• Log P: 5.0554028
• 摩尔折射率: 156.1862 cm^3
• 极化性: 58.645035 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.67
• LOG S: -6.67
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8