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

• ChemBase编号: 354928
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)CCC1CCNC(=O)Nc1cc2c([nH]cc2)cc1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)Nc2ccc3c(c2)cc[nH]3)CCC1=O)C
• InChI: InChI=1S/C19H27N5O2/c1-23(2)11-12-24-16(4-6-18(24)25)8-10-21-19(26)22-15-3-5-17-14(13-15)7-9-20-17/h3,5,7,9,13,16,20H,4,6,8,10-12H2,1-2H3,(H2,21,22,26)
• InChIKey: OJLFZSFVZRTGGG-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-(1H-indol-5-yl)urea
• IUPAC传统名: 3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(1H-indol-5-yl)urea
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-N'-1H-indol-5-ylurea

理论计算性质

JChem

• Acid pKa: 13.354478
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.0435417
• LogD (pH = 7.4): -0.2881591
• Log P: 0.81076187
• 摩尔折射率: 103.3212 cm^3
• 极化性: 40.12352 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.82
• LOG S: -2.51
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 7