1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[3-(3-oxopiperazin-1-yl)propyl]urea

• ChemBase编号: 612658
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)CCC1C)c1ccc(NC(=O)NCCCN2CC(=O)NCC2)cc1
• Canonical SMILES: O=C1NCCN(C1)CCCNC(=O)Nc1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C19H27N5O3/c1-14-3-8-18(26)24(14)16-6-4-15(5-7-16)22-19(27)21-9-2-11-23-12-10-20-17(25)13-23/h4-7,14H,2-3,8-13H2,1H3,(H,20,25)(H2,21,22,27)
• InChIKey: TXGPJBBQJQZIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[3-(3-oxopiperazin-1-yl)propyl]urea
• IUPAC传统名: 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[3-(3-oxopiperazin-1-yl)propyl]urea
• 别名: N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-N'-[3-(3-oxopiperazin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.57995
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1661869
• LogD (pH = 7.4): -0.38100952
• Log P: -0.35176277
• 摩尔折射率: 103.5064 cm^3
• 极化性: 39.102448 Å^3
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.69
• LOG S: -2.64
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 6