N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 497602
• 分子式: C28H33N5O3S
• 平均质量: 519.65832
• 单一同位素质量: 519.23041094
• SMILES: c1(c(CN(C(=O)c2scnc2)CCCN2C(=O)CCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CCCN1CCCC1=O)c1scnc1
• InChI: InChI=1S/C28H33N5O3S/c34-26-6-2-7-31(26)8-3-9-33(28(35)25-17-29-19-37-25)18-23-15-22-14-20-4-1-5-21(20)16-24(22)30-27(23)32-10-12-36-13-11-32/h14-17,19H,1-13,18H2
• InChIKey: WMEIODOZYFDEOD-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]-1,3-thiazole-5-carboxamide
• 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]-1,3-thiazole-5-carboxamide
• 别名: N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4475684
• LogD (pH = 7.4): 2.955859
• Log P: 2.9687862
• 摩尔折射率: 145.205 cm^3
• 极化性: 55.4796 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.16
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8