2-(3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl)-4H-chromen-4-one

• ChemBase编号: 492759
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: c1(C(=O)N2CC(C(C2)(O)C)(C)C)cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C17H19NO4/c1-16(2)9-18(10-17(16,3)21)15(20)14-8-12(19)11-6-4-5-7-13(11)22-14/h4-8,21H,9-10H2,1-3H3
• InChIKey: ILCCIFKCHMJVKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl)-4H-chromen-4-one
• IUPAC传统名: 2-(3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl)chromen-4-one
• 别名: 2-[(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)carbonyl]-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 13.82587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4478679
• LogD (pH = 7.4): 1.4478681
• Log P: 1.4478682
• 摩尔折射率: 82.4654 cm^3
• 极化性: 31.458338 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.03
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 1