1-ethyl-4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 720861
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3OC)cc(=O)n(cc1)CC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C18H26N2O4/c1-3-19-9-6-14(13-16(19)21)17(22)20-10-7-18(8-11-20)15(23-2)5-4-12-24-18/h6,9,13,15H,3-5,7-8,10-12H2,1-2H3
• InChIKey: HDADSEDVPYVYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}pyridin-2-one
• 别名: 1-ethyl-4-[(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.023647876
• LogD (pH = 7.4): -0.023646865
• Log P: -0.023646852
• 摩尔折射率: 91.9252 cm^3
• 极化性: 35.0454 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 0.28
• LOG S: -3.19
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3