1-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 739096
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H26N2O4/c1-14-4-2-6-17(23)20(14)10-7-16(22)19-11-8-18(9-12-19)15(21)5-3-13-24-18/h2,4,6,15,21H,3,5,7-13H2,1H3
• InChIKey: PZSXYPXAHDGGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-oxopropyl)-6-methylpyridin-2-one
• 别名: 1-[3-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-3-oxopropyl]-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54156655
• LogD (pH = 7.4): -0.54156655
• Log P: -0.54156643
• 摩尔折射率: 93.0293 cm^3
• 极化性: 34.974834 Å^3
• 极化表面积: 70.08 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: 0.4
• LOG S: -1.98
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 3