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

• ChemBase编号: 761170
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCO)CC2)cn(c(=O)cc1)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C17H23N3O4/c1-18-11-13(3-4-14(18)22)15(23)20-8-6-17(12-20)5-2-7-19(9-10-21)16(17)24/h3-4,11,21H,2,5-10,12H2,1H3
• InChIKey: UZUWTTXSHSDIAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(1-methyl-6-oxopyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4221933
• LogD (pH = 7.4): -1.4221916
• Log P: -1.4221916
• 摩尔折射率: 89.462 cm^3
• 极化性: 33.68379 Å^3
• 极化表面积: 81.16 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: -1.68
• LOG S: -1.51
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 3