3-methoxy-1-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 455727
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C18H26N2O5/c1-23-14-5-3-9-20(17(14)22)13-16(21)19-10-7-18(8-11-19)15(24-2)6-4-12-25-18/h3,5,9,15H,4,6-8,10-13H2,1-2H3
• InChIKey: IFRVZRFQBOJYLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.289715
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47152233
• LogD (pH = 7.4): -0.47152233
• Log P: -0.47152233
• 摩尔折射率: 93.9806 cm^3
• 极化性: 35.769447 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.19
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4