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

• ChemBase编号: 575430
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1nc(sc1)C)CC=C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C18H28N4O2S/c1-5-19-18(24)16-8-14(10-22(16)7-6-12(2)3)21-17(23)9-15-11-25-13(4)20-15/h6,11,14,16H,5,7-10H2,1-4H3,(H,19,24)(H,21,23)/t14-,16-/m0/s1
• InChIKey: XHPRKNVUTCXGED-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.984923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34129605
• LogD (pH = 7.4): 0.88782334
• Log P: 0.98700887
• 摩尔折射率: 100.3629 cm^3
• 极化性: 38.635628 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 0.65
• LOG S: -2.41
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7