2-[(cyclopropylmethyl)sulfanyl]-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 484711
• 分子式: C18H25NO2S
• 平均质量: 319.4616
• 单一同位素质量: 319.16060005
• SMILES: N1(C(=O)CSCC2CC2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CSCC1CC1
• InChI: InChI=1S/C18H25NO2S/c20-11-17-3-1-2-15(9-17)8-16-6-7-19(10-16)18(21)13-22-12-14-4-5-14/h1-3,9,14,16,20H,4-8,10-13H2
• InChIKey: YZCQQTCPQUPCLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: {3-[(1-{[(cyclopropylmethyl)thio]acetyl}pyrrolidin-3-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2892308
• LogD (pH = 7.4): 2.2892308
• Log P: 2.2892308
• 摩尔折射率: 92.2552 cm^3
• 极化性: 35.853676 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.72
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7