1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 623712
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C21H23NO4/c1-15-6-4-5-7-17(15)21(25)12-13-22(14-21)19(23)18-9-8-16(26-18)10-11-20(2,3)24/h4-9,24-25H,12-14H2,1-3H3
• InChIKey: QTWJRUQWLDSBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furoyl]-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.319078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.074895
• LogD (pH = 7.4): 2.0748944
• Log P: 2.074895
• 摩尔折射率: 97.1053 cm^3
• 极化性: 37.379154 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.73
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4