1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 518757
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CCn1nnnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CCn1cnnn1
• InChI: InChI=1S/C16H19N7O2/c24-14(5-8-23-11-17-20-21-23)22-9-6-16(7-10-22)15(25)18-12-3-1-2-4-13(12)19-16/h1-4,11,19H,5-10H2,(H,18,25)
• InChIKey: KMZPMFGBFNRGHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[3-(1H-tetrazol-1-yl)propanoyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.84207875
• LogD (pH = 7.4): -0.84203726
• Log P: -0.8420356
• 摩尔折射率: 105.9927 cm^3
• 极化性: 33.73214 Å^3
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.18
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 3