[(2,2-dimethyl-1-phenylcyclopropyl)methyl][(4-methanesulfonylphenyl)methyl]methylamine

• ChemBase编号: 511826
• 分子式: C21H27NO2S
• 平均质量: 357.50958
• 单一同位素质量: 357.17625011
• SMILES: C1(C(C1)(C)C)(CN(Cc1ccc(S(=O)(=O)C)cc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccc(cc1)S(=O)(=O)C)CC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C21H27NO2S/c1-20(2)15-21(20,18-8-6-5-7-9-18)16-22(3)14-17-10-12-19(13-11-17)25(4,23)24/h5-13H,14-16H2,1-4H3
• InChIKey: ILTJXQVKCVMSOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyl-1-phenylcyclopropyl)methyl][(4-methanesulfonylphenyl)methyl]methylamine
• IUPAC传统名: [(2,2-dimethyl-1-phenylcyclopropyl)methyl][(4-methanesulfonylphenyl)methyl]methylamine
• 别名: 1-(2,2-dimethyl-1-phenylcyclopropyl)-N-methyl-N-[4-(methylsulfonyl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5549726
• LogD (pH = 7.4): 3.2267225
• Log P: 3.6343994
• 摩尔折射率: 104.0631 cm^3
• 极化性: 41.361996 Å^3
• 极化表面积: 37.38 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: 3.76
• LOG S: -4.01
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6