[4-({1-[5-(ethylsulfanyl)thiophene-2-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 722441
• 分子式: C19H23NO2S2
• 平均质量: 361.52142
• 单一同位素质量: 361.11702098
• SMILES: c1(C(=O)N2CC(Cc3ccc(cc3)CO)CC2)sc(cc1)SCC
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C19H23NO2S2/c1-2-23-18-8-7-17(24-18)19(22)20-10-9-16(12-20)11-14-3-5-15(13-21)6-4-14/h3-8,16,21H,2,9-13H2,1H3
• InChIKey: PCIYGBGZFVGNCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[5-(ethylsulfanyl)thiophene-2-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[5-(ethylsulfanyl)thiophene-2-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: {4-[(1-{[5-(ethylthio)-2-thienyl]carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.813156
• LogD (pH = 7.4): 3.813156
• Log P: 3.813156
• 摩尔折射率: 102.0608 cm^3
• 极化性: 39.100666 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.77
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6