1-cyclopropyl-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 453780
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)CC(C(=O)N2CC(C2)Oc2c(cccc2C)C)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H24N2O3/c1-12-4-3-5-13(2)18(12)24-16-10-20(11-16)19(23)14-8-17(22)21(9-14)15-6-7-15/h3-5,14-16H,6-11H2,1-2H3
• InChIKey: MBSADQGEUXTHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6878272
• LogD (pH = 7.4): 1.6878273
• Log P: 1.6878273
• 摩尔折射率: 90.4031 cm^3
• 极化性: 35.034893 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.89
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4