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

• ChemBase编号: 505171
• 分子式: C32H38N4O3
• 平均质量: 526.66912
• 单一同位素质量: 526.2943911
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)C)CCCN2C(=O)CCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CCCN1CCCC1=O
• InChI: InChI=1S/C32H38N4O3/c1-23-8-10-24(11-9-23)32(38)36(14-4-13-34-12-3-7-30(34)37)22-28-20-27-19-25-5-2-6-26(25)21-29(27)33-31(28)35-15-17-39-18-16-35/h8-11,19-21H,2-7,12-18,22H2,1H3
• InChIKey: FLFKASAJAWLXKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.16976
• LogD (pH = 7.4): 4.678048
• Log P: 4.6909757
• 摩尔折射率: 155.2537 cm^3
• 极化性: 59.44557 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 5.16
• LOG S: -6.35
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8