1-(4-methanesulfonylphenyl)-3-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea

• ChemBase编号: 335013
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N(CC2CN(c3ccccc3)CC2)C)cc1)C
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H25N3O3S/c1-22(14-16-12-13-23(15-16)18-6-4-3-5-7-18)20(24)21-17-8-10-19(11-9-17)27(2,25)26/h3-11,16H,12-15H2,1-2H3,(H,21,24)
• InChIKey: FTDJNIZAZUGGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonylphenyl)-3-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 1-(4-methanesulfonylphenyl)-3-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
• 别名: N-methyl-N'-[4-(methylsulfonyl)phenyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.5894985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9890871
• LogD (pH = 7.4): 2.1383069
• Log P: 2.1405864
• 摩尔折射率: 109.4625 cm^3
• 极化性: 41.53857 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.77
• LOG S: -3.54
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5