N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-2-propyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 864507
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C18H22N4O2S/c1-2-4-17-21-15(12-25-17)18(24)22(10-13-5-3-8-19-9-13)11-14-6-7-16(23)20-14/h3,5,8-9,12,14H,2,4,6-7,10-11H2,1H3,(H,20,23)/t14-/m0/s1
• InChIKey: INQYXRWPDPWPJN-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-2-propyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-2-propyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-2-propyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.530795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.32722
• LogD (pH = 7.4): 1.3984743
• Log P: 1.3994842
• 摩尔折射率: 95.8496 cm^3
• 极化性: 36.6563 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.05
• LOG S: -0.93
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7