3-(1-benzylpyrrolidin-3-yl)-1-(5-methanesulfonyl-2-methylphenyl)urea

• ChemBase编号: 385803
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S(=O)(=O)(c1cc(NC(=O)NC2CN(Cc3ccccc3)CC2)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)C)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O3S/c1-15-8-9-18(27(2,25)26)12-19(15)22-20(24)21-17-10-11-23(14-17)13-16-6-4-3-5-7-16/h3-9,12,17H,10-11,13-14H2,1-2H3,(H2,21,22,24)
• InChIKey: SFUQWKHNZKFFIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzylpyrrolidin-3-yl)-1-(5-methanesulfonyl-2-methylphenyl)urea
• IUPAC传统名: 3-(1-benzylpyrrolidin-3-yl)-1-(5-methanesulfonyl-2-methylphenyl)urea
• 别名: N-(1-benzylpyrrolidin-3-yl)-N'-[2-methyl-5-(methylsulfonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.1519165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8114252
• LogD (pH = 7.4): 2.0453598
• Log P: 2.146136
• 摩尔折射率: 108.7375 cm^3
• 极化性: 41.84244 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -3.13
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5