1-cyclopentyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 703072
• 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)OCc1c(C)cccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C21H28N2O3/c1-15-6-2-3-7-16(15)14-26-19-12-22(13-19)21(25)17-10-20(24)23(11-17)18-8-4-5-9-18/h2-3,6-7,17-19H,4-5,8-14H2,1H3
• InChIKey: FKFHUCATWCDVLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-({3-[(2-methylbenzyl)oxy]-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): 2.096991
• LogD (pH = 7.4): 2.0969913
• Log P: 2.0969913
• 摩尔折射率: 99.6678 cm^3
• 极化性: 38.797108 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: 2.47
• LOG S: -3.91
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5