1-cyclopentyl-4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 370122
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(C(=O)CC(C1)CN(Cc1ncc[nH]1)C)C1CCCC1
• Canonical SMILES: CN(Cc1ncc[nH]1)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C15H24N4O/c1-18(11-14-16-6-7-17-14)9-12-8-15(20)19(10-12)13-4-2-3-5-13/h6-7,12-13H,2-5,8-11H2,1H3,(H,16,17)
• InChIKey: XZQCRMGXOIHMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.618739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4551698
• LogD (pH = 7.4): 0.024493704
• Log P: 0.35653564
• 摩尔折射率: 78.4905 cm^3
• 极化性: 30.517464 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.32
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5