3-(2-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 373825
• 分子式: C20H25FN4O4
• 平均质量: 404.4353032
• 单一同位素质量: 404.18598352
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)C[n+]1noc(c1)[O-])F
• InChI: InChI=1S/C20H25FN4O4/c1-28-16-3-4-17(21)15(9-16)10-23-7-2-5-20(13-23)6-8-24(14-20)18(26)11-25-12-19(27)29-22-25/h3-4,9,12H,2,5-8,10-11,13-14H2,1H3
• InChIKey: IVZHUZFFHLFIJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-(2-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-{2-[7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.7498639
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9406989
• LogD (pH = 7.4): -2.0778487
• Log P: -1.9384869
• 摩尔折射率: 135.3704 cm^3
• 极化性: 39.45695 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.62
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 5