4-[1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]-1-(2-methylpropyl)piperidine

• ChemBase编号: 648358
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: c1(C(=O)N2CC(C3CCN(CC3)CC(C)C)CC2)c(oc(c1)C)C
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C20H32N2O2/c1-14(2)12-21-8-5-17(6-9-21)18-7-10-22(13-18)20(23)19-11-15(3)24-16(19)4/h11,14,17-18H,5-10,12-13H2,1-4H3
• InChIKey: QYNHIRROGILWOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]-1-(2-methylpropyl)piperidine
• IUPAC传统名: 4-[1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]-1-(2-methylpropyl)piperidine
• 别名: 4-[1-(2,5-dimethyl-3-furoyl)-3-pyrrolidinyl]-1-isobutylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.66479826
• LogD (pH = 7.4): 0.19631292
• Log P: 2.8003714
• 摩尔折射率: 99.1739 cm^3
• 极化性: 37.56761 Å^3
• 极化表面积: 36.69 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: 0
• Log P: 3.45
• LOG S: -4.12
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3