1-[2-(dimethylamino)ethyl]-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 705428
• 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)Oc1c(cccc1C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CC(C1)Oc1c(C)cccc1C)C
• InChI: InChI=1S/C20H29N3O3/c1-14-6-5-7-15(2)19(14)26-17-12-23(13-17)20(25)16-10-18(24)22(11-16)9-8-21(3)4/h5-7,16-17H,8-13H2,1-4H3
• InChIKey: BSVRCCLCMPEQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-{[3-(2,6-dimethylphenoxy)-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): -1.6137682
• LogD (pH = 7.4): 0.14154571
• Log P: 1.2409073
• 摩尔折射率: 101.211 cm^3
• 极化性: 39.125668 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: 1.31
• LOG S: -2.94
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6