2-(2,3-dimethylphenyl)-4-[1-(furan-2-ylmethyl)pyrrolidin-3-yl]pyridine

• ChemBase编号: 616245
• 分子式: C22H24N2O
• 平均质量: 332.43876
• 单一同位素质量: 332.1888634
• SMILES: c1(c2c(c(ccc2)C)C)cc(C2CN(Cc3occc3)CC2)ccn1
• Canonical SMILES: Cc1cccc(c1C)c1nccc(c1)C1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C22H24N2O/c1-16-5-3-7-21(17(16)2)22-13-18(8-10-23-22)19-9-11-24(14-19)15-20-6-4-12-25-20/h3-8,10,12-13,19H,9,11,14-15H2,1-2H3
• InChIKey: WJVKPOABYFOFLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenyl)-4-[1-(furan-2-ylmethyl)pyrrolidin-3-yl]pyridine
• IUPAC传统名: 2-(2,3-dimethylphenyl)-4-[1-(furan-2-ylmethyl)pyrrolidin-3-yl]pyridine
• 别名: 2-(2,3-dimethylphenyl)-4-[1-(2-furylmethyl)pyrrolidin-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4586079
• LogD (pH = 7.4): 3.0250847
• Log P: 4.7217097
• 摩尔折射率: 101.7889 cm^3
• 极化性: 40.366478 Å^3
• 极化表面积: 29.27 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: 4.05
• LOG S: -4.08
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4