N3-cycloheptyl-1-cyclopropyl-N5-(1-methoxybutan-2-yl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 750872
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)CC
• InChI: InChI=1S/C22H33N3O4/c1-3-15(14-29-2)23-21(27)18-12-25(17-10-11-17)13-19(20(18)26)22(28)24-16-8-6-4-5-7-9-16/h12-13,15-17H,3-11,14H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: GUFUTMHECMNCQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cycloheptyl-1-cyclopropyl-N5-(1-methoxybutan-2-yl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cycloheptyl-1-cyclopropyl-N5-(1-methoxybutan-2-yl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cycloheptyl-1-cyclopropyl-N'-[1-(methoxymethyl)propyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.053748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2662776
• LogD (pH = 7.4): 2.2662783
• Log P: 2.2662783
• 摩尔折射率: 111.3102 cm^3
• 极化性: 42.922386 Å^3
• 极化表面积: 87.74 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: 1.17
• LOG S: -5.36
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6