2,6-dimethyl-3-[3-(propoxymethyl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 446823
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(C(=O)N2CC(CC2)COCCC)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C20H26N2O2/c1-4-9-24-13-16-7-8-22(12-16)20(23)18-11-17-10-14(2)5-6-19(17)21-15(18)3/h5-6,10-11,16H,4,7-9,12-13H2,1-3H3
• InChIKey: QSYPBMLIHCXJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-3-[3-(propoxymethyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 2,6-dimethyl-3-[3-(propoxymethyl)pyrrolidine-1-carbonyl]quinoline
• 别名: 2,6-dimethyl-3-{[3-(propoxymethyl)pyrrolidin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9564145
• LogD (pH = 7.4): 2.9715927
• Log P: 2.9717896
• 摩尔折射率: 96.3501 cm^3
• 极化性: 38.014713 Å^3
• 极化表面积: 42.43 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: 2.69
• LOG S: -3.88
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5