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

• ChemBase编号: 471681
• 分子式: C29H35N5O3S
• 平均质量: 533.6849
• 单一同位素质量: 533.24606101
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)CCC1)N1CCOCC1)CCCN1C(=O)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CCCN1CCCC1=O
• InChI: InChI=1S/C29H35N5O3S/c1-20-30-26(19-38-20)29(36)34(10-4-9-32-8-3-7-27(32)35)18-24-16-23-15-21-5-2-6-22(21)17-25(23)31-28(24)33-11-13-37-14-12-33/h15-17,19H,2-14,18H2,1H3
• InChIKey: SLWWSSVYWDNQNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8240476
• LogD (pH = 7.4): 3.3323348
• Log P: 3.3452618
• 摩尔折射率: 149.4896 cm^3
• 极化性: 57.232956 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: 3.88
• LOG S: -4.54
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8