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

• ChemBase编号: 563300
• 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)CCc3ccncc3)CC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C22H26N4O3/c27-19-2-1-18(15-24-19)21(29)25-13-8-22(9-14-25)7-3-20(28)26(16-22)12-6-17-4-10-23-11-5-17/h1-2,4-5,10-11,15H,3,6-9,12-14,16H2,(H,24,27)
• InChIKey: IQCZYUSFUAHJAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34396634
• LogD (pH = 7.4): -0.22965561
• Log P: -0.22766948
• 摩尔折射率: 110.0329 cm^3
• 极化性: 41.707413 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -1.59
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4