2-methyl-4-{5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]furan-2-yl}but-3-yn-2-ol

• ChemBase编号: 600458
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C19H20N2O3/c1-19(2,23)11-10-14-8-9-17(24-14)18(22)21-13-5-7-16(21)15-6-3-4-12-20-15/h3-4,6,8-9,12,16,23H,5,7,13H2,1-2H3
• InChIKey: ZCGKLEPQNDEBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]furan-2-yl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]furan-2-yl}but-3-yn-2-ol
• 别名: 2-methyl-4-{5-[(2-pyridin-2-ylpyrrolidin-1-yl)carbonyl]-2-furyl}but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8468968
• LogD (pH = 7.4): 1.8609753
• Log P: 1.8611583
• 摩尔折射率: 87.9228 cm^3
• 极化性: 34.099354 Å^3
• 极化表面积: 66.57 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: 1
• Log P: 0.62
• LOG S: -0.79
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4