4-{[(3-chloro-4,5-dimethoxyphenyl)methyl]amino}-1-(2,2-dimethylpropyl)pyrrolidin-2-one

• ChemBase编号: 670192
• 分子式: C18H27ClN2O3
• 平均质量: 354.87158
• 单一同位素质量: 354.17102041
• SMILES: N1(C(=O)CC(C1)NCc1cc(c(c(c1)OC)OC)Cl)CC(C)(C)C
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CNC1CN(C(=O)C1)CC(C)(C)C
• InChI: InChI=1S/C18H27ClN2O3/c1-18(2,3)11-21-10-13(8-16(21)22)20-9-12-6-14(19)17(24-5)15(7-12)23-4/h6-7,13,20H,8-11H2,1-5H3
• InChIKey: NOHDLMFDUQVMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3-chloro-4,5-dimethoxyphenyl)methyl]amino}-1-(2,2-dimethylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-{[(3-chloro-4,5-dimethoxyphenyl)methyl]amino}-1-(2,2-dimethylpropyl)pyrrolidin-2-one
• 别名: 4-[(3-chloro-4,5-dimethoxybenzyl)amino]-1-(2,2-dimethylpropyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.058139686
• LogD (pH = 7.4): 1.7822424
• Log P: 2.6862485
• 摩尔折射率: 95.2803 cm^3
• 极化性: 37.684727 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: 3.77
• LOG S: -2.28
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5