2-(2,4-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-propyl-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 859861
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: C1(=O)NC(=O)CN1CC(=O)N[C@H]1CN(c2nccs2)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1CC(=O)NC1=O)c1nccs1
• InChI: InChI=1S/C15H21N5O3S/c1-2-3-10-6-20(15-16-4-5-24-15)7-11(10)17-12(21)8-19-9-13(22)18-14(19)23/h4-5,10-11H,2-3,6-9H2,1H3,(H,17,21)(H,18,22,23)/t10-,11-/m0/s1
• InChIKey: HQTPTNNARGICJU-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-propyl-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-propyl-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide
• 别名: 2-(2,4-dioxo-1-imidazolidinyl)-N-[(3R*,4S*)-4-propyl-1-(1,3-thiazol-2-yl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.617756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2358533
• LogD (pH = 7.4): 0.23502795
• Log P: 0.23764263
• 摩尔折射率: 88.1306 cm^3
• 极化性: 33.65767 Å^3
• 极化表面积: 94.64 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: 4
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.61
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 6