1-[2-(dimethylamino)ethyl]-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 841267
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)C2CN(C(=O)C2)CCN(C)C)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CC(C1)Oc1cccc(c1)C)C
• InChI: InChI=1S/C19H27N3O3/c1-14-5-4-6-16(9-14)25-17-12-22(13-17)19(24)15-10-18(23)21(11-15)8-7-20(2)3/h4-6,9,15,17H,7-8,10-13H2,1-3H3
• InChIKey: JXNIAFFUZWDXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-{[3-(3-methylphenoxy)-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): -2.1271896
• LogD (pH = 7.4): -0.37187567
• Log P: 0.7274859
• 摩尔折射率: 96.1698 cm^3
• 极化性: 37.36127 Å^3
• 极化表面积: 53.09 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: 0.85
• LOG S: -2.44
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6