N3-(1-benzylpyrrolidin-3-yl)-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 752953
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NC1CCN(C1)Cc1ccccc1)C(C)C)C
• InChI: InChI=1S/C25H34N4O3/c1-17(2)12-26-24(31)21-15-29(18(3)4)16-22(23(21)30)25(32)27-20-10-11-28(14-20)13-19-8-6-5-7-9-19/h5-9,15-18,20H,10-14H2,1-4H3,(H,26,31)(H,27,32)
• InChIKey: ABZNBOLSWSVRKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1-benzylpyrrolidin-3-yl)-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1-benzylpyrrolidin-3-yl)-1-isopropyl-N5-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(1-benzyl-3-pyrrolidinyl)-N'-isobutyl-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.047344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3089531
• LogD (pH = 7.4): 1.9753348
• Log P: 2.3737583
• 摩尔折射率: 126.6074 cm^3
• 极化性: 48.52775 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -5.53
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 6