1-(3-phenylpropyl)-4-{[(trimethylpyrazin-2-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 785931
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C1(=O)N(CC(C1)NCc1nc(c(nc1C)C)C)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NCc1nc(C)c(nc1C)C
• InChI: InChI=1S/C21H28N4O/c1-15-16(2)24-20(17(3)23-15)13-22-19-12-21(26)25(14-19)11-7-10-18-8-5-4-6-9-18/h4-6,8-9,19,22H,7,10-14H2,1-3H3
• InChIKey: NWDRSYUSDFGKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenylpropyl)-4-{[(trimethylpyrazin-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(3-phenylpropyl)-4-{[(trimethylpyrazin-2-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(3-phenylpropyl)-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): -0.46307236
• LogD (pH = 7.4): 1.0441896
• Log P: 1.2731829
• 摩尔折射率: 102.3139 cm^3
• 极化性: 40.165043 Å^3
• 极化表面积: 58.12 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: 3.12
• LOG S: -3.55
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7