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

• ChemBase编号: 596106
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)[C@@H]2C[C@H](N)CC2)cccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C17H22N4O/c1-12-19-8-9-21(12)16-5-3-2-4-14(16)11-20-17(22)13-6-7-15(18)10-13/h2-5,8-9,13,15H,6-7,10-11,18H2,1H3,(H,20,22)/t13-,15+/m0/s1
• InChIKey: GSYOTJISODSXCB-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.700779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9966986
• LogD (pH = 7.4): -1.7744095
• Log P: 0.9794233
• 摩尔折射率: 96.2925 cm^3
• 极化性: 34.07795 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: 0.56
• LOG S: -1.85
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4