1-(5-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 686145
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: c1(cn(c(c1)CN(C1CC(OCC1)(C)C)CC)C)C(=O)C
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C17H28N2O2/c1-6-19(15-7-8-21-17(3,4)10-15)12-16-9-14(13(2)20)11-18(16)5/h9,11,15H,6-8,10,12H2,1-5H3
• InChIKey: FQZJLTVZCHTIGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(ethyl)amino]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.896881
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1866189
• LogD (pH = 7.4): 0.55971634
• Log P: 1.7109971
• 摩尔折射率: 86.8176 cm^3
• 极化性: 33.437984 Å^3
• 极化表面积: 34.47 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: 2.14
• LOG S: -2.15
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 5