N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-2-(pyridin-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 559796
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)N2C(c3ncccc3)CCC2)ccc1
• Canonical SMILES: CN1CC(=O)N(C1=O)c1cccc(c1)NC(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C20H21N5O3/c1-23-13-18(26)25(20(23)28)15-7-4-6-14(12-15)22-19(27)24-11-5-9-17(24)16-8-2-3-10-21-16/h2-4,6-8,10,12,17H,5,9,11,13H2,1H3,(H,22,27)
• InChIKey: KDSFKTRTPUNSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• 别名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-2-pyridin-2-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.69879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1984031
• LogD (pH = 7.4): 1.212449
• Log P: 1.2126334
• 摩尔折射率: 103.17 cm^3
• 极化性: 38.90236 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -1.64
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 3