3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-[2-(propan-2-yl)phenyl]urea

• ChemBase编号: 381391
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCC1CCNC(=O)Nc1c(C(C)C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)Nc2ccccc2C(C)C)CCC1=O)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)17-7-5-6-8-18(17)22-20(26)21-12-11-16-9-10-19(25)24(16)14-13-23(3)4/h5-8,15-16H,9-14H2,1-4H3,(H2,21,22,26)
• InChIKey: YZQZSXUPDZHZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-[2-(propan-2-yl)phenyl]urea
• IUPAC传统名: 3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(2-isopropylphenyl)urea
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-N'-(2-isopropylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.632874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.89729446
• LogD (pH = 7.4): 0.8580882
• Log P: 1.9570091
• 摩尔折射率: 106.4255 cm^3
• 极化性: 40.36949 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.74
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8