4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-phenyl-1H-imidazole

• ChemBase编号: 478745
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-12-15(17(21)20-10-6-9-14(20)11-22-2)19-16(18-12)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3,(H,18,19)/t14-/m1/s1
• InChIKey: UDTCMHKQNPZWGV-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-phenyl-1H-imidazole
• IUPAC传统名: 4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-phenyl-1H-imidazole
• 别名: 4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methyl-2-phenyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 10.561649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.175359
• LogD (pH = 7.4): 2.1811984
• Log P: 2.181539
• 摩尔折射率: 96.0186 cm^3
• 极化性: 33.022755 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 1.53
• LOG S: -2.69
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4