methyl (2S)-2-cyclopropyl-2-(3-{[2-(methylsulfanyl)phenyl]carbamoyl}propanamido)acetate

• ChemBase编号: 608911
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: [C@H](C1CC1)(C(=O)OC)NC(=O)CCC(=O)Nc1c(SC)cccc1
• Canonical SMILES: COC(=O)[C@H](C1CC1)NC(=O)CCC(=O)Nc1ccccc1SC
• InChI: InChI=1S/C17H22N2O4S/c1-23-17(22)16(11-7-8-11)19-15(21)10-9-14(20)18-12-5-3-4-6-13(12)24-2/h3-6,11,16H,7-10H2,1-2H3,(H,18,20)(H,19,21)/t16-/m0/s1
• InChIKey: IHGMEAJWCKUSAO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-cyclopropyl-2-(3-{[2-(methylsulfanyl)phenyl]carbamoyl}propanamido)acetate
• IUPAC传统名: methyl (2S)-2-cyclopropyl-2-(3-{[2-(methylsulfanyl)phenyl]carbamoyl}propanamido)acetate
• 别名: methyl (2S)-cyclopropyl[(4-{[2-(methylthio)phenyl]amino}-4-oxobutanoyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 12.172574
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6971804
• LogD (pH = 7.4): 1.697174
• Log P: 1.6971804
• 摩尔折射率: 93.8331 cm^3
• 极化性: 36.108162 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.56
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 9