[4-({1-[(2,5-dimethylthiophen-3-yl)sulfonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 760297
• 分子式: C18H23NO3S2
• 平均质量: 365.51012
• 单一同位素质量: 365.1119356
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)S(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C18H23NO3S2/c1-13-9-18(14(2)23-13)24(21,22)19-8-7-17(11-19)10-15-3-5-16(12-20)6-4-15/h3-6,9,17,20H,7-8,10-12H2,1-2H3
• InChIKey: ZKJGFYXBNCRXAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[(2,5-dimethylthiophen-3-yl)sulfonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: (4-{[1-(2,5-dimethylthiophen-3-ylsulfonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [4-({1-[(2,5-dimethyl-3-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): 3.6805854
• LogD (pH = 7.4): 3.6805854
• Log P: 3.6805854
• 摩尔折射率: 98.7522 cm^3
• 极化性: 38.340233 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: 3.28
• LOG S: -4.67
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4