3-(2-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 624446
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C19H23FN4O3/c20-16-4-2-15(3-5-16)10-22-8-1-6-19(13-22)7-9-23(14-19)17(25)11-24-12-18(26)27-21-24/h2-5,12H,1,6-11,13-14H2
• InChIKey: ZBWSQMHRIDJFAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{7-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-{2-[7-(4-fluorobenzyl)-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: -2.7522056
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7814702
• LogD (pH = 7.4): -1.8295054
• Log P: -1.7808101
• 摩尔折射率: 128.9072 cm^3
• 极化性: 36.907467 Å^3
• 极化表面积: 76.52 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: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.35
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 5