2-(2-methyl-4-phenylpyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 660724
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)N2CC3(C(=O)NCCC3)CC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C1NCCCC21CCN(C2)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-15-18(17(8-12-22-15)16-6-3-2-4-7-16)19(25)24-13-10-21(14-24)9-5-11-23-20(21)26/h2-4,6-8,12H,5,9-11,13-14H2,1H3,(H,23,26)
• InChIKey: NZIUYPYFJOFFGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-4-phenylpyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-methyl-4-phenylpyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.1979065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4546258
• LogD (pH = 7.4): 1.558874
• Log P: 1.5603943
• 摩尔折射率: 100.2168 cm^3
• 极化性: 39.46484 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 0.31
• LOG S: -3.32
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2