5-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 403407
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1C(=O)NCC1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCCN1CCNC1=O
• InChI: InChI=1S/C19H26N4O3/c1-13(2)14-3-5-16(6-4-14)23-12-15(11-17(23)24)18(25)20-7-9-22-10-8-21-19(22)26/h3-6,13,15H,7-12H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: ALURDJHOTHGHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-5-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-(4-isopropylphenyl)-5-oxo-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.688444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3065642
• LogD (pH = 7.4): 0.30656403
• Log P: 0.30656424
• 摩尔折射率: 97.8225 cm^3
• 极化性: 37.510426 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.65
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6