1-(4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 542478
• 分子式: C18H21NO2S
• 平均质量: 315.42984
• 单一同位素质量: 315.12929992
• SMILES: C1(c2c(C)cccc2)(CN(Cc2cc(sc2)C(=O)C)CC1)O
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H21NO2S/c1-13-5-3-4-6-16(13)18(21)7-8-19(12-18)10-15-9-17(14(2)20)22-11-15/h3-6,9,11,21H,7-8,10,12H2,1-2H3
• InChIKey: GMOHJUJIQUNVRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.6549635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58708686
• LogD (pH = 7.4): 2.3028226
• Log P: 2.8049345
• 摩尔折射率: 90.2957 cm^3
• 极化性: 34.703598 Å^3
• 极化表面积: 40.54 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: 1.9
• LOG S: -2.12
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4