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

• ChemBase编号: 753233
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CCCn1nnnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CCCn1cnnn1
• InChI: InChI=1S/C17H21N7O2/c25-15(6-3-9-24-12-18-21-22-24)23-10-7-17(8-11-23)16(26)19-13-4-1-2-5-14(13)20-17/h1-2,4-5,12,20H,3,6-11H2,(H,19,26)
• InChIKey: YNSFJQYLSDXPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[4-(1H-tetrazol-1-yl)butanoyl]-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): -0.5534131
• LogD (pH = 7.4): -0.55337596
• Log P: -0.5533744
• 摩尔折射率: 110.7477 cm^3
• 极化性: 35.561844 Å^3
• 极化表面积: 105.04 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: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.16
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 4