3-{2-oxo-2-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 328813
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCCc1ccccc1)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C21H28N4O3/c26-19(14-25-15-20(27)28-22-25)24-13-10-21(17-24)9-5-12-23(16-21)11-4-8-18-6-2-1-3-7-18/h1-3,6-7,15H,4-5,8-14,16-17H2
• InChIKey: DEBKTNGYGBRBGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-{2-oxo-2-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-{2-oxo-2-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]ethyl}-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): -1.1903206
• LogD (pH = 7.4): -1.1935424
• Log P: -1.1902802
• 摩尔折射率: 138.0468 cm^3
• 极化性: 40.783936 Å^3
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.77
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 7