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

• ChemBase编号: 731548
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2CN(C(=O)C2)CCN(C)C)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CC(C1)OCc1ccccc1C)C
• InChI: InChI=1S/C20H29N3O3/c1-15-6-4-5-7-16(15)14-26-18-12-23(13-18)20(25)17-10-19(24)22(11-17)9-8-21(2)3/h4-7,17-18H,8-14H2,1-3H3
• InChIKey: KARMLTKNWHCFDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0937417
• LogD (pH = 7.4): -0.33842766
• Log P: 0.7609339
• 摩尔折射率: 101.2737 cm^3
• 极化性: 39.211098 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.79
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7