1-(2,3-dihydro-1H-inden-2-yl)-4-{[(trimethylpyrazin-2-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 581992
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)CC(C1)NCc1nc(c(nc1C)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NCc1nc(C)c(nc1C)C
• InChI: InChI=1S/C21H26N4O/c1-13-14(2)24-20(15(3)23-13)11-22-18-10-21(26)25(12-18)19-8-16-6-4-5-7-17(16)9-19/h4-7,18-19,22H,8-12H2,1-3H3
• InChIKey: HDCZZCRSPGVBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(trimethylpyrazin-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(trimethylpyrazin-2-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(3,5,6-trimethyl-2-pyrazinyl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80748177
• LogD (pH = 7.4): 0.6994932
• Log P: 0.9282698
• 摩尔折射率: 100.6927 cm^3
• 极化性: 39.43026 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.83
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4