(1S,3R)-3-amino-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)cyclopentane-1-carboxamide

• ChemBase编号: 582245
• 分子式: C13H22N4OS
• 平均质量: 282.40498
• 单一同位素质量: 282.15143234
• SMILES: c1(c(nc[nH]1)C)CSCCNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C13H22N4OS/c1-9-12(17-8-16-9)7-19-5-4-15-13(18)10-2-3-11(14)6-10/h8,10-11H,2-7,14H2,1H3,(H,15,18)(H,16,17)/t10-,11+/m0/s1
• InChIKey: AKVHZOAFAWMFGL-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.144578
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.2445073
• LogD (pH = 7.4): -3.1108477
• Log P: -0.44122094
• 摩尔折射率: 78.6563 cm^3
• 极化性: 30.55439 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -1.01
• LOG S: -1.71
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6