1-cyclopropyl-N-(3-hydroxy-2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 601265
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: N1(C(=O)CC(C1)C(=O)NCC(CO)(C)C)C1CC1
• Canonical SMILES: OCC(CNC(=O)C1CC(=O)N(C1)C1CC1)(C)C
• InChI: InChI=1S/C13H22N2O3/c1-13(2,8-16)7-14-12(18)9-5-11(17)15(6-9)10-3-4-10/h9-10,16H,3-8H2,1-2H3,(H,14,18)
• InChIKey: HTBZMEZYJHDQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-(3-hydroxy-2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-(3-hydroxy-2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-(3-hydroxy-2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.999483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7534506
• LogD (pH = 7.4): -0.7534504
• Log P: -0.7534504
• 摩尔折射率: 67.0876 cm^3
• 极化性: 26.29607 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 0.59
• LOG S: -1.56
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5