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

• ChemBase编号: 740669
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: S(=O)(=O)(c1ccc(CN(CC2CN(c3ccccc3)CC2)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)S(=O)(=O)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C20H26N2O2S/c1-21(14-17-8-10-20(11-9-17)25(2,23)24)15-18-12-13-22(16-18)19-6-4-3-5-7-19/h3-11,18H,12-16H2,1-2H3
• InChIKey: IGIAAMAAQVSJIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73822635
• LogD (pH = 7.4): 2.3812325
• Log P: 2.7304664
• 摩尔折射率: 104.6721 cm^3
• 极化性: 40.730156 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.57
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6