1-(naphthalen-1-ylmethyl)-4-{[(trimethylpyrazin-2-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 822549
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)CC(C1)NCc1nc(c(nc1C)C)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NCc1nc(C)c(nc1C)C
• InChI: InChI=1S/C23H26N4O/c1-15-16(2)26-22(17(3)25-15)12-24-20-11-23(28)27(14-20)13-19-9-6-8-18-7-4-5-10-21(18)19/h4-10,20,24H,11-14H2,1-3H3
• InChIKey: XKAWMZUVFUYAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-1-ylmethyl)-4-{[(trimethylpyrazin-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(naphthalen-1-ylmethyl)-4-{[(trimethylpyrazin-2-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(1-naphthylmethyl)-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): -0.20628186
• LogD (pH = 7.4): 1.3006704
• Log P: 1.5294298
• 摩尔折射率: 109.4081 cm^3
• 极化性: 44.015812 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.84
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5