(2S)-N-cyclopropyl-2-acetamido-N-{[4-(methylsulfanyl)phenyl]methyl}pentanediamide

• ChemBase编号: 443416
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: N(C(=O)[C@@H](NC(=O)C)CCC(=O)N)(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)[C@@H](NC(=O)C)CCC(=O)N)C1CC1
• InChI: InChI=1S/C18H25N3O3S/c1-12(22)20-16(9-10-17(19)23)18(24)21(14-5-6-14)11-13-3-7-15(25-2)8-4-13/h3-4,7-8,14,16H,5-6,9-11H2,1-2H3,(H2,19,23)(H,20,22)/t16-/m0/s1
• InChIKey: MQQXMRAOWMRBKJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-cyclopropyl-2-acetamido-N-{[4-(methylsulfanyl)phenyl]methyl}pentanediamide
• IUPAC传统名: (2S)-N-cyclopropyl-2-acetamido-N-{[4-(methylsulfanyl)phenyl]methyl}pentanediamide
• 别名: (2S)-2-(acetylamino)-N~1~-cyclopropyl-N~1~-[4-(methylthio)benzyl]pentanediamide

理论计算性质

JChem

• Acid pKa: 12.619343
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5387062
• LogD (pH = 7.4): 0.538704
• Log P: 0.5387063
• 摩尔折射率: 98.752 cm^3
• 极化性: 38.380157 Å^3
• 极化表面积: 92.5 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: 3
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.08
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 9