3-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 780605
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)CCC1)c1ccc(NC(=O)NCC2N(Cc3c(C2)cccc3)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCCC1=O)NCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C22H26N4O2/c1-25-15-17-6-3-2-5-16(17)13-20(25)14-23-22(28)24-18-8-10-19(11-9-18)26-12-4-7-21(26)27/h2-3,5-6,8-11,20H,4,7,12-15H2,1H3,(H2,23,24,28)
• InChIKey: YRGHEKDLHMCJEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.712428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14850433
• LogD (pH = 7.4): 1.8358101
• Log P: 2.2726393
• 摩尔折射率: 110.9801 cm^3
• 极化性: 41.9274 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.85
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4