1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 820803
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(C(=O)N2CCN(Cc3occc3)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C18H28N4O3/c1-19(2)5-8-22-13-15(12-17(22)23)18(24)21-9-6-20(7-10-21)14-16-4-3-11-25-16/h3-4,11,15H,5-10,12-14H2,1-2H3
• InChIKey: VPEFHTZHIFXTDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-{[4-(2-furylmethyl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.4767756
• LogD (pH = 7.4): -1.8256432
• Log P: -0.6863879
• 摩尔折射率: 95.9288 cm^3
• 极化性: 37.005836 Å^3
• 极化表面积: 60.24 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: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.79
• 极化表面积: 60.24 Å^2
• 可自由旋转的化学键: 6