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

• ChemBase编号: 476612
• 分子式: C19H29ClN2O3
• 平均质量: 368.89816
• 单一同位素质量: 368.18667048
• SMILES: N1(C(=O)CC(C1)CN(Cc1c(cc(c(c1)Cl)OC)OC)C)C(C)(C)C
• Canonical SMILES: COc1cc(OC)c(cc1CN(CC1CC(=O)N(C1)C(C)(C)C)C)Cl
• InChI: InChI=1S/C19H29ClN2O3/c1-19(2,3)22-11-13(7-18(22)23)10-21(4)12-14-8-15(20)17(25-6)9-16(14)24-5/h8-9,13H,7,10-12H2,1-6H3
• InChIKey: HQHIMAMIEDLEBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3265179
• LogD (pH = 7.4): 1.4453254
• Log P: 2.389799
• 摩尔折射率: 101.3323 cm^3
• 极化性: 39.512257 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.96
• LOG S: -4.42
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7