(1S,3R)-3-amino-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 580508
• 分子式: C12H20N4OS
• 平均质量: 268.3784
• 单一同位素质量: 268.13578228
• SMILES: c1(n(c(cn1)CNC(=O)[C@@H]1C[C@H](N)CC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C12H20N4OS/c1-16-10(7-15-12(16)18-2)6-14-11(17)8-3-4-9(13)5-8/h7-9H,3-6,13H2,1-2H3,(H,14,17)/t8-,9+/m0/s1
• InChIKey: HBIQUPZKDSTXGP-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3305645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6884081
• LogD (pH = 7.4): -2.1907284
• Log P: 0.4308684
• 摩尔折射率: 73.8646 cm^3
• 极化性: 28.712017 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.6
• LOG S: -1.96
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4