4-cyclopropyl-4-methyl-1-[2-oxo-2-(3-phenoxyazetidin-1-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 459057
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)CC(C2CC2)(C1)C)CC(=O)N1CC(C1)Oc1ccccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1)CN1CC(CC1=O)(C)C1CC1
• InChI: InChI=1S/C19H24N2O3/c1-19(14-7-8-14)9-17(22)21(13-19)12-18(23)20-10-16(11-20)24-15-5-3-2-4-6-15/h2-6,14,16H,7-13H2,1H3
• InChIKey: OVRPOWXKIDDSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-4-methyl-1-[2-oxo-2-(3-phenoxyazetidin-1-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-cyclopropyl-4-methyl-1-[2-oxo-2-(3-phenoxyazetidin-1-yl)ethyl]pyrrolidin-2-one
• 别名: 4-cyclopropyl-4-methyl-1-[2-oxo-2-(3-phenoxyazetidin-1-yl)ethyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.42508
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3055868
• LogD (pH = 7.4): 1.3055868
• Log P: 1.3055868
• 摩尔折射率: 89.3253 cm^3
• 极化性: 35.18493 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.94
• LOG S: -3.25
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5