methyl 2-(1-{[2-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate

• ChemBase编号: 615035
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1c(SC)cccc1
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1ccccc1SC
• InChI: InChI=1S/C15H20N2O3S/c1-20-14(18)9-11-7-8-17(10-11)15(19)16-12-5-3-4-6-13(12)21-2/h3-6,11H,7-10H2,1-2H3,(H,16,19)
• InChIKey: JYTBHKYZTMXZFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[2-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• IUPAC传统名: methyl 2-(1-{[2-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• 别名: methyl [1-({[2-(methylthio)phenyl]amino}carbonyl)pyrrolidin-3-yl]acetate

理论计算性质

JChem

• Acid pKa: 12.458829
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9939711
• LogD (pH = 7.4): 1.9939675
• Log P: 1.9939711
• 摩尔折射率: 85.1981 cm^3
• 极化性: 32.33309 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.7
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5