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

• ChemBase编号: 677001
• 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)Cc3ccncc3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C22H26N4O3/c1-24-15-18(2-3-19(24)27)21(29)25-12-8-22(9-13-25)7-4-20(28)26(16-22)14-17-5-10-23-11-6-17/h2-3,5-6,10-11,15H,4,7-9,12-14,16H2,1H3
• InChIKey: CFLUMUJNYGGXJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40225995
• LogD (pH = 7.4): -0.29427424
• Log P: -0.2926546
• 摩尔折射率: 110.1746 cm^3
• 极化性: 41.705425 Å^3
• 极化表面积: 73.82 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: 0
• Log P: -0.77
• LOG S: -1.43
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3