N3-cycloheptyl-N5-[2-methyl-2-(morpholin-4-yl)propyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 599370
• 分子式: C25H40N4O4
• 平均质量: 460.6095
• 单一同位素质量: 460.30495578
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(N1CCOCC1)(C)C)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C(C)C)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C25H40N4O4/c1-18(2)28-15-20(23(31)26-17-25(3,4)29-11-13-33-14-12-29)22(30)21(16-28)24(32)27-19-9-7-5-6-8-10-19/h15-16,18-19H,5-14,17H2,1-4H3,(H,26,31)(H,27,32)
• InChIKey: HZCNGQKDBMMDJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.991772
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5042241
• LogD (pH = 7.4): 2.1593082
• Log P: 2.1792705
• 摩尔折射率: 129.4307 cm^3
• 极化性: 49.96298 Å^3

Provided by Chembridge

• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -4.7