(2S)-1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 493680
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(n2c(nc(c2)c2cc(OC)ccc2)sc1)C(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C18H18N4O3S/c1-25-12-5-2-4-11(8-12)13-9-22-15(10-26-18(22)20-13)17(24)21-7-3-6-14(21)16(19)23/h2,4-5,8-10,14H,3,6-7H2,1H3,(H2,19,23)/t14-/m0/s1
• InChIKey: ASWWVIDEFAVFHM-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-2-carboxamide
• 别名: 1-{[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.350999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1738876
• LogD (pH = 7.4): 1.1754235
• Log P: 1.1754432
• 摩尔折射率: 108.6822 cm^3
• 极化性: 37.995235 Å^3
• 极化表面积: 89.93 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.82
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3