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

• ChemBase编号: 665240
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1n(cc(n1)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1)c1ccccc1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c28-20-21(23-19-9-5-4-8-18(19)22-20)10-12-26(13-11-21)14-16-15-27(25-24-16)17-6-2-1-3-7-17/h1-9,15,23H,10-14H2,(H,22,28)
• InChIKey: NSLWCXZZCZUBIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.85154855
• LogD (pH = 7.4): 2.0576077
• Log P: 2.1509042
• 摩尔折射率: 110.8557 cm^3
• 极化性: 41.415512 Å^3
• 极化表面积: 75.08 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: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.91
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3