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

• ChemBase编号: 582499
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2ccncc2)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C22H25N3O3/c1-16-4-2-3-5-18(16)15-28-20-13-25(14-20)22(27)19-10-21(26)24(12-19)11-17-6-8-23-9-7-17/h2-9,19-20H,10-15H2,1H3
• InChIKey: KHFVVKUGBSCCLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)-1-(4-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1394863
• LogD (pH = 7.4): 1.2474705
• Log P: 1.2490901
• 摩尔折射率: 105.7103 cm^3
• 极化性: 40.851715 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.67
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6