3-(3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 746784
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CC(C(C1)(O)C)(C)C
• Canonical SMILES: Cc1oc2c(c1C(=O)N1CC(C(C1)(C)C)(C)O)C(=O)CCC2
• InChI: InChI=1S/C17H23NO4/c1-10-13(14-11(19)6-5-7-12(14)22-10)15(20)18-8-16(2,3)17(4,21)9-18/h21H,5-9H2,1-4H3
• InChIKey: LSURVDJUVLGVKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl)-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-(3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-[(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)carbonyl]-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 14.110823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1933692
• LogD (pH = 7.4): 1.1933692
• Log P: 1.1933693
• 摩尔折射率: 83.1495 cm^3
• 极化性: 31.318352 Å^3
• 极化表面积: 70.75 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: 0.98
• LOG S: -2.26
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 1