1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 475272
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C16H19NO4/c1-16(2)7-11-5-10(3-4-13(11)21-16)8-17-9-12(15(19)20)6-14(17)18/h3-5,12H,6-9H2,1-2H3,(H,19,20)
• InChIKey: RLKWWLSSQQTSHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.43

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.91495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26472855
• LogD (pH = 7.4): -1.8792429
• Log P: 1.3265607
• 摩尔折射率: 76.6829 cm^3
• 极化性: 29.635294 Å^3
• 极化表面积: 66.84 Å^2