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

• ChemBase编号: 410941
• 分子式: C35H41N5O3
• 平均质量: 579.73174
• 单一同位素质量: 579.3209402
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(Cc1c(nc2c(c1)cc1c(c2)CCC1)N1CCOCC1)CCCN1C(=O)CCC1)C)C
• Canonical SMILES: O=C1CCCN1CCCN(C(=O)c1cccc2c1[nH]c(c2C)C)Cc1cc2cc3CCCc3cc2nc1N1CCOCC1
• InChI: InChI=1S/C35H41N5O3/c1-23-24(2)36-33-29(23)9-4-10-30(33)35(42)40(14-6-13-38-12-5-11-32(38)41)22-28-20-27-19-25-7-3-8-26(25)21-31(27)37-34(28)39-15-17-43-18-16-39/h4,9-10,19-21,36H,3,5-8,11-18,22H2,1-2H3
• InChIKey: ILRYPSGTIPLFHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.081356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4680834
• LogD (pH = 7.4): 4.9763713
• Log P: 4.989299
• 摩尔折射率: 171.4899 cm^3
• 极化性: 66.429436 Å^3
• 极化表面积: 81.77 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: 1
• Log P: 5.9
• LOG S: -7.95
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 8