1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 734216
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)CCC1)c1cc(NC(=O)NCCN2CCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCCC1=O)NCCN1CCCC1
• InChI: InChI=1S/C17H24N4O2/c22-16-7-4-11-21(16)15-6-3-5-14(13-15)19-17(23)18-8-12-20-9-1-2-10-20/h3,5-6,13H,1-2,4,7-12H2,(H2,18,19,23)
• InChIKey: SDIBIKVRMBXTHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(pyrrolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(pyrrolidin-1-yl)ethyl]urea
• 别名: N-[3-(2-oxopyrrolidin-1-yl)phenyl]-N'-(2-pyrrolidin-1-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.278454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0298822
• LogD (pH = 7.4): -0.2805166
• Log P: 0.8543081
• 摩尔折射率: 90.9287 cm^3
• 极化性: 34.18625 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.76
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5