3-[2-oxo-2-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)ethyl]-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 773905
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C22H30N4O3/c1-17(2)19-6-4-18(5-7-19)12-24-10-3-8-22(15-24)9-11-25(16-22)20(27)13-26-14-21(28)29-23-26/h4-7,14,17H,3,8-13,15-16H2,1-2H3
• InChIKey: SCILVCAWLWZVAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)ethyl]-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-(2-{7-[(4-isopropylphenyl)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-isopropylbenzyl)-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: -2.7522054
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67864096
• LogD (pH = 7.4): -0.6895001
• Log P: -0.67850125
• 摩尔折射率: 142.8816 cm^3
• 极化性: 42.615837 Å^3
• 极化表面积: 76.52 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: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.62
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 5