1-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase编号: 371502
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)C(=O)c2cnccc2)C(c2ccc(CN(C)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1C(=O)C(=O)c1cccnc1)C
• InChI: InChI=1S/C20H23N3O2/c1-22(2)14-15-7-9-16(10-8-15)18-6-4-12-23(18)20(25)19(24)17-5-3-11-21-13-17/h3,5,7-11,13,18H,4,6,12,14H2,1-2H3
• InChIKey: KRPOCXKSWWJPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)-2-oxo-1-pyridin-3-ylethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6115333
• LogD (pH = 7.4): 1.1658682
• Log P: 2.044659
• 摩尔折射率: 98.0809 cm^3
• 极化性: 37.64539 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.06
• LOG S: -2.57
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5