(2S,4S)-1-cyclopropanecarbonyl-N-ethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 773667
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: N1(C(=O)C2CC2)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1nc(sc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C1CC1)NC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H24N4O3S/c1-3-18-16(23)14-6-12(8-21(14)17(24)11-4-5-11)20-15(22)7-13-9-25-10(2)19-13/h9,11-12,14H,3-8H2,1-2H3,(H,18,23)(H,20,22)/t12-,14-/m0/s1
• InChIKey: WQLBAILTKIUWKH-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclopropanecarbonyl-N-ethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclopropanecarbonyl-N-ethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(cyclopropylcarbonyl)-N-ethyl-4-{[(2-methyl-1,3-thiazol-4-yl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.703296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3689046
• LogD (pH = 7.4): -0.36756378
• Log P: -0.36754665
• 摩尔折射率: 92.9151 cm^3
• 极化性: 36.07263 Å^3
• 极化表面积: 91.4 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: -1.1
• LOG S: -2.23
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6