N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 331960
• 分子式: C15H24N2O4
• 平均质量: 296.36206
• 单一同位素质量: 296.17360726
• SMILES: C1(=C(OCCO1)C)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C15H24N2O4/c1-10-13(21-6-5-20-10)14(19)16-11-7-12(18)17(8-11)9-15(2,3)4/h11H,5-9H2,1-4H3,(H,16,19)
• InChIKey: BQIYCBRQEJOVLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5295105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16696867
• LogD (pH = 7.4): -0.16696876
• Log P: -0.16696848
• 摩尔折射率: 79.551 cm^3
• 极化性: 30.50961 Å^3
• 极化表面积: 67.87 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: 2.14
• LOG S: -2.14
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4