1-cyclopentyl-4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 647389
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: N1(C(=O)C2CN(C(=O)C2)C2CCCC2)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C19H23FN2O3/c20-16-7-3-4-8-17(16)25-15-11-21(12-15)19(24)13-9-18(23)22(10-13)14-5-1-2-6-14/h3-4,7-8,13-15H,1-2,5-6,9-12H2
• InChIKey: YDXCRAIMHIGZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[3-(2-fluorophenoxy)-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): 1.6928236
• LogD (pH = 7.4): 1.6928238
• Log P: 1.6928238
• 摩尔折射率: 89.7391 cm^3
• 极化性: 34.89198 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: 1.73
• LOG S: -3.2
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4