3-(2,2-dimethyloxan-4-yl)-4-methyl-1-(pyrrolidin-1-yl)pentan-1-one

• ChemBase编号: 197466
• 分子式: C17H31NO2
• 平均质量: 281.43354
• 单一同位素质量: 281.23547924
• SMILES: C(=O)(CC(C1CC(OCC1)(C)C)C(C)C)N1CCCC1
• Canonical SMILES: CC(C(C1CCOC(C1)(C)C)CC(=O)N1CCCC1)C
• InChI: InChI=1S/C17H31NO2/c1-13(2)15(11-16(19)18-8-5-6-9-18)14-7-10-20-17(3,4)12-14/h13-15H,5-12H2,1-4H3
• InChIKey: DDLPTOZJASYTKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-4-methyl-1-(pyrrolidin-1-yl)pentan-1-one
• IUPAC传统名: 3-(2,2-dimethyloxan-4-yl)-4-methyl-1-(pyrrolidin-1-yl)pentan-1-one

登记号

• PubChem SID: 164253376
• PubChem CID: 3499119

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5927753
• LogD (pH = 7.4): 2.5927956
• Log P: 2.5927958
• 摩尔折射率: 82.4823 cm^3
• 极化性: 32.481808 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds