1-cyclopropyl-4-[3-(2-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 754727
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: N1(C(=O)CC(C(=O)N2CC(C2)Oc2c(C)cccc2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C18H22N2O3/c1-12-4-2-3-5-16(12)23-15-10-19(11-15)18(22)13-8-17(21)20(9-13)14-6-7-14/h2-5,13-15H,6-11H2,1H3
• InChIKey: GWBVOAUJUJAIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[3-(2-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[3-(2-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[3-(2-methylphenoxy)-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): 1.1744058
• LogD (pH = 7.4): 1.1744059
• Log P: 1.1744059
• 摩尔折射率: 85.3619 cm^3
• 极化性: 33.27244 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: 1.06
• LOG S: -2.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4