1-[(4-methanesulfonylphenyl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 352820
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: S(=O)(=O)(c1ccc(CN2CC(c3c(C)cccc3)(CC2)O)cc1)C
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H23NO3S/c1-15-5-3-4-6-18(15)19(21)11-12-20(14-19)13-16-7-9-17(10-8-16)24(2,22)23/h3-10,21H,11-14H2,1-2H3
• InChIKey: AAUSNCPYADDSLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methanesulfonylphenyl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[(4-methanesulfonylphenyl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 3-(2-methylphenyl)-1-[4-(methylsulfonyl)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.67957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7854633
• LogD (pH = 7.4): 2.0614083
• Log P: 2.174714
• 摩尔折射率: 97.0066 cm^3
• 极化性: 38.27818 Å^3
• 极化表面积: 57.61 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.38
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4