1-[2-(cyclohex-1-en-1-yl)ethyl]-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase编号: 381750
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCC1CCNCc1cc(OC)ccc1)CCC1=CCCCC1
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1CCC1=CCCCC1
• InChI: InChI=1S/C22H32N2O2/c1-26-21-9-5-8-19(16-21)17-23-14-12-20-10-11-22(25)24(20)15-13-18-6-3-2-4-7-18/h5-6,8-9,16,20,23H,2-4,7,10-15,17H2,1H3
• InChIKey: QJNAKVYBGZFUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-[2-(1-cyclohexen-1-yl)ethyl]-5-{2-[(3-methoxybenzyl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1352931
• LogD (pH = 7.4): 0.93866086
• Log P: 3.0415108
• 摩尔折射率: 106.7634 cm^3
• 极化性: 41.513454 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -3.15
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8