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

• ChemBase编号: 762095
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C2CN(C(=O)C2)C2CCCC2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H28N2O3/c1-2-15-6-5-9-18(10-15)26-19-13-22(14-19)21(25)16-11-20(24)23(12-16)17-7-3-4-8-17/h5-6,9-10,16-17,19H,2-4,7-8,11-14H2,1H3
• InChIKey: HWSNTRYWEBAPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[3-(3-ethylphenoxy)-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): 2.5081117
• LogD (pH = 7.4): 2.508112
• Log P: 2.508112
• 摩尔折射率: 99.1649 cm^3
• 极化性: 38.785484 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: 2.72
• LOG S: -4.12
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5