1-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 540321
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nc(cs1)CNC(=O)C1NC(=O)c2c(C1)cccc2)N1CCCC1
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H20N4O2S/c23-16-14-6-2-1-5-12(14)9-15(21-16)17(24)19-10-13-11-25-18(20-13)22-7-3-4-8-22/h1-2,5-6,11,15H,3-4,7-10H2,(H,19,24)(H,21,23)
• InChIKey: JGKGAXOJHLIOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 1-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: 1-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1678915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8565742
• LogD (pH = 7.4): 1.8569474
• Log P: 1.8569529
• 摩尔折射率: 96.6332 cm^3
• 极化性: 36.18409 Å^3
• 极化表面积: 74.33 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: 2
• Log P: -0.39
• LOG S: -2.78
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4