1-{2-methyl-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 419829
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C(c2ncccc2)CCC1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C20H22N4O2/c1-14-7-8-15(13-18(14)24-12-10-22-20(24)26)19(25)23-11-4-6-17(23)16-5-2-3-9-21-16/h2-3,5,7-9,13,17H,4,6,10-12H2,1H3,(H,22,26)
• InChIKey: YCQFUKHLXJZFIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-{2-methyl-5-[(2-pyridin-2-ylpyrrolidin-1-yl)carbonyl]phenyl}imidazolidin-2-one

理论计算性质

JChem

• LogD (pH = 5.5): 1.7968054
• LogD (pH = 7.4): 1.8108853
• Log P: 1.8110679
• 摩尔折射率: 98.7741 cm^3
• 极化性: 37.38638 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 1.51
• LOG S: -1.75
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1