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

• ChemBase编号: 594560
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CCCn1ncnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CCCn1cncn1
• InChI: InChI=1S/C18H22N6O2/c25-16(6-3-9-24-13-19-12-20-24)23-10-7-18(8-11-23)17(26)21-14-4-1-2-5-15(14)22-18/h1-2,4-5,12-13,22H,3,6-11H2,(H,21,26)
• InChIKey: JCRWMBVZHULBGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[4-(1,2,4-triazol-1-yl)butanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[4-(1H-1,2,4-triazol-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19178352
• LogD (pH = 7.4): -0.19150454
• Log P: -0.19149986
• 摩尔折射率: 111.3486 cm^3
• 极化性: 36.391003 Å^3
• 极化表面积: 92.15 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: 4
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.23
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4