(2S,4R)-4-amino-1-(4-acetamidobenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 376689
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)c2ccc(NC(=O)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)NC(=O)C
• InChI: InChI=1S/C17H24N4O3/c1-10(2)19-16(23)15-8-13(18)9-21(15)17(24)12-4-6-14(7-5-12)20-11(3)22/h4-7,10,13,15H,8-9,18H2,1-3H3,(H,19,23)(H,20,22)/t13-,15+/m1/s1
• InChIKey: FWALHROEJFXHTA-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(4-acetamidobenzoyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(4-acetamidobenzoyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-1-[4-(acetylamino)benzoyl]-4-amino-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.734766
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.399418
• LogD (pH = 7.4): -2.1973548
• Log P: -0.4597773
• 摩尔折射率: 92.0254 cm^3
• 极化性: 34.80329 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.57
• LOG S: -1.59
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4