1-tert-butyl-4-({[6-(2-methoxyphenyl)pyridazin-3-yl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 563523
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CC(C1)CN(c1nnc(c2c(OC)cccc2)cc1)C)C(C)(C)C
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N(CC1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C21H28N4O2/c1-21(2,3)25-14-15(12-20(25)26)13-24(4)19-11-10-17(22-23-19)16-8-6-7-9-18(16)27-5/h6-11,15H,12-14H2,1-5H3
• InChIKey: MCQPNWCMGVWRQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-({[6-(2-methoxyphenyl)pyridazin-3-yl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-({[6-(2-methoxyphenyl)pyridazin-3-yl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[[6-(2-methoxyphenyl)pyridazin-3-yl](methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5369725
• LogD (pH = 7.4): 2.5401235
• Log P: 2.5401638
• 摩尔折射率: 108.7343 cm^3
• 极化性: 42.052917 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.83
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6