3-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 386574
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C17H23N3O3/c1-12-2-3-13(15(22)19-12)16(23)20-10-7-17(8-11-20)5-4-14(21)18-9-6-17/h2-3H,4-11H2,1H3,(H,18,21)(H,19,22)
• InChIKey: QOESFZCNYAIUAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 10.751327
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6038869
• LogD (pH = 7.4): -0.6040556
• Log P: -0.6038843
• 摩尔折射率: 88.5747 cm^3
• 极化性: 33.028263 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.53
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 1