1-cyclopentyl-4-{[methyl({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 435552
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CC(C1)CN(Cc1cc(OCC(=C)C)ccc1)C)C1CCCC1
• Canonical SMILES: CN(Cc1cccc(c1)OCC(=C)C)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C22H32N2O2/c1-17(2)16-26-21-10-6-7-18(11-21)13-23(3)14-19-12-22(25)24(15-19)20-8-4-5-9-20/h6-7,10-11,19-20H,1,4-5,8-9,12-16H2,2-3H3
• InChIKey: SSAWOGYLHKUBDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[methyl({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[methyl({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-[(methyl{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.049279183
• LogD (pH = 7.4): 1.4696386
• Log P: 3.218779
• 摩尔折射率: 106.1166 cm^3
• 极化性: 41.51302 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8