(2S)-2-amino-N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-3-(1,3-thiazol-4-yl)propanamide

• ChemBase编号: 652131
• 分子式: C17H21N3OS2
• 平均质量: 347.49814
• 单一同位素质量: 347.11260431
• SMILES: N(C(=O)[C@H](Cc1ncsc1)N)(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)[C@H](Cc1cscn1)N)C1CC1
• InChI: InChI=1S/C17H21N3OS2/c1-22-15-6-2-12(3-7-15)9-20(14-4-5-14)17(21)16(18)8-13-10-23-11-19-13/h2-3,6-7,10-11,14,16H,4-5,8-9,18H2,1H3/t16-/m0/s1
• InChIKey: BJEZGGZZJUYHBK-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-3-(1,3-thiazol-4-yl)propanamide
• IUPAC传统名: (2S)-2-amino-N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-3-(1,3-thiazol-4-yl)propanamide
• 别名: (2S)-2-amino-N-cyclopropyl-N-[4-(methylthio)benzyl]-3-(1,3-thiazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.031868894
• LogD (pH = 7.4): 1.7099186
• Log P: 2.2248955
• 摩尔折射率: 95.9452 cm^3
• 极化性: 37.472656 Å^3
• 极化表面积: 59.22 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.03
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 7