6-{[(2S)-2-carbamoylpyrrolidin-1-yl]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 388202
• 分子式: C19H22N6O3S
• 平均质量: 414.48138
• 单一同位素质量: 414.14740959
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1[C@H](C(=O)N)CCC1)cc(s2)C
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C19H22N6O3S/c1-11-8-25-10-13(23-19(25)29-11)7-21-17(27)14-5-4-12(22-18(14)28)9-24-6-2-3-15(24)16(20)26/h4-5,8,10,15H,2-3,6-7,9H2,1H3,(H2,20,26)(H,21,27)(H,22,28)/t15-/m0/s1
• InChIKey: OXPWLMJMOITXPW-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2S)-2-carbamoylpyrrolidin-1-yl]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[(2S)-2-carbamoylpyrrolidin-1-yl]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[(2S)-2-(aminocarbonyl)pyrrolidin-1-yl]methyl}-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.16302
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6712687
• LogD (pH = 7.4): -0.6141573
• Log P: -0.5546471
• 摩尔折射率: 121.7223 cm^3
• 极化性: 40.973606 Å^3
• 极化表面积: 121.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.67
• LOG S: -2.96
• 极化表面积: 125.59 Å^2
• 可自由旋转的化学键: 6