9-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 570322
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ncccc3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C22H26N4O3/c1-16-12-19(27)18(13-24-16)21(29)25-10-7-22(8-11-25)6-5-20(28)26(15-22)14-17-4-2-3-9-23-17/h2-4,9,12-13H,5-8,10-11,14-15H2,1H3,(H,24,27)
• InChIKey: JBRIOJVWABLIHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(6-methyl-4-oxo-1,4-dihydropyridin-3-yl)carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.123723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15860604
• LogD (pH = 7.4): 0.17605753
• Log P: 0.1762929
• 摩尔折射率: 110.221 cm^3
• 极化性: 41.706512 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.94
• LOG S: -1.28
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3