3,4-dimethoxy-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: 453585
• 分子式: C33H40N4O5
• 平均质量: 572.6945
• 单一同位素质量: 572.2998704
• SMILES: c1(c(CN(C(=O)c2cc(c(cc2)OC)OC)CCCN2C(=O)CCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CCCN1CCCC1=O
• InChI: InChI=1S/C33H40N4O5/c1-40-29-10-9-25(21-30(29)41-2)33(39)37(13-5-12-35-11-4-8-31(35)38)22-27-19-26-18-23-6-3-7-24(23)20-28(26)34-32(27)36-14-16-42-17-15-36/h9-10,18-21H,3-8,11-17,22H2,1-2H3
• InChIKey: PSHVLJGOXFNHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-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: 3,4-dimethoxy-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: 3,4-dimethoxy-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.340996
• LogD (pH = 7.4): 3.8492842
• Log P: 3.8622115
• 摩尔折射率: 163.1389 cm^3
• 极化性: 62.712994 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.11
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 8