1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione

• ChemBase编号: 404522
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)CC(C(C1)(O)C)(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CC(C(C1)(C)C)(C)O
• InChI: InChI=1S/C18H25NO4/c1-17(2)11-19(12-18(17,3)22)16(21)10-9-15(20)13-5-7-14(23-4)8-6-13/h5-8,22H,9-12H2,1-4H3
• InChIKey: FNMDUSRGNZOVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione
• IUPAC传统名: 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione
• 别名: 4-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-1-(4-methoxyphenyl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 14.114555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3488458
• LogD (pH = 7.4): 1.348846
• Log P: 1.348846
• 摩尔折射率: 87.6893 cm^3
• 极化性: 34.263542 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.17
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5