(2R)-2-amino-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-phenylacetamide

• ChemBase编号: 613265
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)[C@@H](c1ccccc1)N
• Canonical SMILES: O=C([C@@H](c1ccccc1)N)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C16H20N4O/c17-14(13-4-2-1-3-5-13)15(21)19-10-16(6-7-16)11-20-9-8-18-12-20/h1-5,8-9,12,14H,6-7,10-11,17H2,(H,19,21)/t14-/m1/s1
• InChIKey: SQOIOPOEIXANFA-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-phenylacetamide
• IUPAC传统名: (2R)-2-amino-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2-phenylacetamide
• 别名: (2R)-2-amino-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.337736
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0287192
• LogD (pH = 7.4): 0.11042528
• Log P: 0.6805232
• 摩尔折射率: 80.8432 cm^3
• 极化性: 31.62826 Å^3
• 极化表面积: 72.94 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: 2
• Log P: 0.22
• LOG S: -2.77
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 6