2-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 342945
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCOCC4)CCC3)CC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc([nH]c1=O)C)C1CCOCC1
• InChI: InChI=1S/C20H27N3O4/c1-14-3-4-16(17(24)21-14)18(25)22-10-8-20(13-22)7-2-9-23(19(20)26)15-5-11-27-12-6-15/h3-4,15H,2,5-13H2,1H3,(H,21,24)
• InChIKey: VBXWVTPRPHNYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.751421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6403221
• LogD (pH = 7.4): -0.6404889
• Log P: -0.6403176
• 摩尔折射率: 102.6427 cm^3
• 极化性: 38.533665 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.67
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 2