(2S,4S)-4-amino-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 514110
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C20H27N3O3/c1-13(2)22-18(24)17-11-16(21)12-23(17)19(25)15-7-5-14(6-8-15)9-10-20(3,4)26/h5-8,13,16-17,26H,11-12,21H2,1-4H3,(H,22,24)/t16-,17-/m0/s1
• InChIKey: GUKHSUWZXUVPKA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.684391
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2334826
• LogD (pH = 7.4): -1.0314196
• Log P: 0.7061582
• 摩尔折射率: 98.6672 cm^3
• 极化性: 38.623222 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 3
• Log P: -0.06
• LOG S: -3.06
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5