4-{[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]amino}-1-(3-phenylpropyl)pyrrolidin-2-one

• ChemBase编号: 779652
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(=O)N(CC(C1)NCc1cc2c(cc1C)OCO2)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NCc1cc2OCOc2cc1C
• InChI: InChI=1S/C22H26N2O3/c1-16-10-20-21(27-15-26-20)11-18(16)13-23-19-12-22(25)24(14-19)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,19,23H,5,8-9,12-15H2,1H3
• InChIKey: XJOLCKUBWXFJCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]amino}-1-(3-phenylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-{[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]amino}-1-(3-phenylpropyl)pyrrolidin-2-one
• 别名: 4-{[(6-methyl-1,3-benzodioxol-5-yl)methyl]amino}-1-(3-phenylpropyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61320156
• LogD (pH = 7.4): 2.3057435
• Log P: 3.3696003
• 摩尔折射率: 104.1835 cm^3
• 极化性: 40.884796 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 4.2
• LOG S: -2.87
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7