1-(2,3-dihydro-1H-inden-2-yl)-4-[(1H-imidazol-4-ylmethyl)amino]pyrrolidin-2-one

• ChemBase编号: 717832
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)CC(C1)NCc1nc[nH]c1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NCc1c[nH]cn1
• InChI: InChI=1S/C17H20N4O/c22-17-7-14(19-9-15-8-18-11-20-15)10-21(17)16-5-12-3-1-2-4-13(12)6-16/h1-4,8,11,14,16,19H,5-7,9-10H2,(H,18,20)
• InChIKey: WQYXTPJCDNZXCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1H-imidazol-4-ylmethyl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1H-imidazol-4-ylmethyl)amino]pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-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): -0.92850256
• LogD (pH = 7.4): 0.532543
• Log P: 0.8510341
• 摩尔折射率: 84.1868 cm^3
• 极化性: 32.739727 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.6
• LOG S: -2.16
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4