3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide

• ChemBase编号: 840918
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C22H29N3O2/c1-17-6-3-4-8-20(17)16-24-12-10-19(15-24)14-23-21(26)11-13-25-18(2)7-5-9-22(25)27/h3-9,19H,10-16H2,1-2H3,(H,23,26)
• InChIKey: BKSMVEJSIJHASA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide
• 别名: N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.998757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.44031
• LogD (pH = 7.4): -0.03475289
• Log P: 1.8966296
• 摩尔折射率: 111.4871 cm^3
• 极化性: 41.72007 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.38
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7