8-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 653746
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N2CCC3(NC(=O)C(C3)c3ccccc3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C21H23N3O3/c1-14-11-18(25)17(13-22-14)20(27)24-9-7-21(8-10-24)12-16(19(26)23-21)15-5-3-2-4-6-15/h2-6,11,13,16H,7-10,12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: LYWZCSUGMGWEPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(6-methyl-4-oxo-1,4-dihydro-3-pyridinyl)carbonyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.118235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56106275
• LogD (pH = 7.4): 0.56105536
• Log P: 0.5610633
• 摩尔折射率: 103.4054 cm^3
• 极化性: 38.91421 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.49
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 2