4'-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 528820
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCCn1nnnc1C
• Canonical SMILES: O=C1N(CCCn2nnnc2C)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C17H23N7O/c1-13-20-21-22-24(13)12-4-11-23-15-6-3-2-5-14(15)19-17(16(23)25)7-9-18-10-8-17/h2-3,5-6,18-19H,4,7-12H2,1H3
• InChIKey: NCOFMPBMXKZVOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.912478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7172596
• LogD (pH = 7.4): -2.8256035
• Log P: -0.51475406
• 摩尔折射率: 108.7395 cm^3
• 极化性: 35.7499 Å^3
• 极化表面积: 87.97 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: 0.42
• LOG S: -2.05
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4