[4-({1-[(4-methylthiophen-2-yl)sulfonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 865797
• 分子式: C17H21NO3S2
• 平均质量: 351.48354
• 单一同位素质量: 351.09628554
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)S(=O)(=O)c1scc(c1)C
• InChI: InChI=1S/C17H21NO3S2/c1-13-8-17(22-12-13)23(20,21)18-7-6-16(10-18)9-14-2-4-15(11-19)5-3-14/h2-5,8,12,16,19H,6-7,9-11H2,1H3
• InChIKey: CJDBZVGSMVNLDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[(4-methylthiophen-2-yl)sulfonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: (4-{[1-(4-methylthiophen-2-ylsulfonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [4-({1-[(4-methyl-2-thienyl)sulfonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0682812
• LogD (pH = 7.4): 3.0682812
• Log P: 3.0682812
• 摩尔折射率: 92.8407 cm^3
• 极化性: 36.586037 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.1
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4