N-[(3R,5S)-5-({imidazo[2,1-b][1,3]thiazol-6-ylmethyl}carbamoyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 753158
• 分子式: C17H20N6O3S
• 平均质量: 388.4441
• 单一同位素质量: 388.13175953
• SMILES: c12nc(cn1ccs2)CNC(=O)[C@H]1NC[C@H](NC(=O)c2c(onc2C)C)C1
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1c(C)noc1C)NCc1nc2n(c1)ccs2
• InChI: InChI=1S/C17H20N6O3S/c1-9-14(10(2)26-22-9)16(25)20-11-5-13(18-6-11)15(24)19-7-12-8-23-3-4-27-17(23)21-12/h3-4,8,11,13,18H,5-7H2,1-2H3,(H,19,24)(H,20,25)/t11-,13+/m1/s1
• InChIKey: BIPSVPSLEXHKNT-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-({imidazo[2,1-b][1,3]thiazol-6-ylmethyl}carbamoyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-({imidazo[2,1-b][1,3]thiazol-6-ylmethyl}carbamoyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-((3R,5S)-5-{[(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]carbonyl}pyrrolidin-3-yl)-3,5-dimethylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.712186
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.979484
• LogD (pH = 7.4): -2.4844778
• Log P: -0.9405395
• 摩尔折射率: 110.6009 cm^3
• 极化性: 37.122448 Å^3
• 极化表面积: 113.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.42
• LOG S: -2.98
• 极化表面积: 113.56 Å^2
• 可自由旋转的化学键: 5