2-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 739025
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC2(CC1)OCCCC2O)C
• Canonical SMILES: OC1CCCOC21CCN(CC2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C17H26N2O3/c1-12-10-18-14(13(2)16(12)21)11-19-7-5-17(6-8-19)15(20)4-3-9-22-17/h10,15,20H,3-9,11H2,1-2H3,(H,18,21)
• InChIKey: XAGKYVLGRWXXRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.60477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4231441
• LogD (pH = 7.4): 0.22283347
• Log P: 0.5891792
• 摩尔折射率: 87.2888 cm^3
• 极化性: 33.422676 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.53
• LOG S: -2.59
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2