1-[(2-{[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]methyl}phenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 863862
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)Cc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1Cn1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C22H29N3O2/c1-22(2)14-17(9-13-27-22)21-23-10-12-25(21)16-19-7-4-3-6-18(19)15-24-11-5-8-20(24)26/h3-4,6-7,10,12,17H,5,8-9,11,13-16H2,1-2H3
• InChIKey: PMFQEFTYAODIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-{[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]methyl}phenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(2-{[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]methyl}phenyl)methyl]pyrrolidin-2-one
• 别名: 1-(2-{[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]methyl}benzyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4982673
• LogD (pH = 7.4): 2.3163207
• Log P: 2.4394412
• 摩尔折射率: 106.4797 cm^3
• 极化性: 40.955242 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.04
• LOG S: -3.62
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5