1-methyl-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 783960
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H24N4O2S/c1-22-16-7-3-2-6-13(16)10-15(18(22)25)17(24)20-11-14-12-26-19(21-14)23-8-4-5-9-23/h10,12H,2-9,11H2,1H3,(H,20,24)
• InChIKey: XRRVVTMCTYPMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: 1-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.409472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8557643
• LogD (pH = 7.4): 1.8561376
• Log P: 1.8561428
• 摩尔折射率: 103.9008 cm^3
• 极化性: 38.480522 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.5
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4