4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-(methylsulfanyl)phenyl]-4-oxobutanamide

• ChemBase编号: 499410
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: N1(C(=O)CCC(=O)Nc2c(SC)cccc2)[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)CCC(=O)Nc1ccccc1SC
• InChI: InChI=1S/C16H22N2O3S/c1-22-14-7-3-2-6-13(14)17-15(20)8-9-16(21)18-10-4-5-12(18)11-19/h2-3,6-7,12,19H,4-5,8-11H2,1H3,(H,17,20)/t12-/m0/s1
• InChIKey: ABUIRICWZCGPEE-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-(methylsulfanyl)phenyl]-4-oxobutanamide
• IUPAC传统名: 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-(methylsulfanyl)phenyl]-4-oxobutanamide
• 别名: 4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-(methylthio)phenyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 13.129455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.079908
• LogD (pH = 7.4): 1.0799073
• Log P: 1.0799081
• 摩尔折射率: 89.6923 cm^3
• 极化性: 34.099403 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.67
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6