1-(2,2-dimethylpropyl)-4-[(1H-imidazol-4-ylmethyl)amino]pyrrolidin-2-one

• ChemBase编号: 610329
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: N1(C(=O)CC(C1)NCc1nc[nH]c1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NCc1c[nH]cn1
• InChI: InChI=1S/C13H22N4O/c1-13(2,3)8-17-7-10(4-12(17)18)15-6-11-5-14-9-16-11/h5,9-10,15H,4,6-8H2,1-3H3,(H,14,16)
• InChIKey: IEDJTGTWJIULSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-4-[(1H-imidazol-4-ylmethyl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-4-[(1H-imidazol-4-ylmethyl)amino]pyrrolidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-4-[(1H-imidazol-4-ylmethyl)amino]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.911479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4194486
• LogD (pH = 7.4): 0.041807022
• Log P: 0.36054823
• 摩尔折射率: 69.9817 cm^3
• 极化性: 27.562737 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.57
• LOG S: -0.45
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5