(1R,2R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-phenylcyclopropane-1-carboxamide

• ChemBase编号: 504817
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C15H17N3O/c1-18(10-14-16-7-8-17-14)15(19)13-9-12(13)11-5-3-2-4-6-11/h2-8,12-13H,9-10H2,1H3,(H,16,17)/t12-,13+/m0/s1
• InChIKey: WZGFQHDDKYDTQW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-phenylcyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.607371
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6664655
• LogD (pH = 7.4): 1.2721306
• Log P: 1.2968526
• 摩尔折射率: 73.1965 cm^3
• 极化性: 28.261417 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.64
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4