4-{[(6-methylpyridin-2-yl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 647372
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: N1(C(=O)CC(C1)NCc1nc(ccc1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: Cc1cccc(n1)CNC1CN(C(=O)C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H23N3O/c1-16-6-4-10-19(24-16)13-23-20-12-22(26)25(15-20)14-18-9-5-8-17-7-2-3-11-21(17)18/h2-11,20,23H,12-15H2,1H3
• InChIKey: VQZVWSKCOVLOAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(6-methylpyridin-2-yl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{[(6-methylpyridin-2-yl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[(6-methyl-2-pyridinyl)methyl]amino}-1-(1-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5456294
• LogD (pH = 7.4): 2.1548543
• Log P: 2.484362
• 摩尔折射率: 102.382 cm^3
• 极化性: 41.40919 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.47
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5