1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 550814
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H25N5O2/c1-13-6-7-15-14(12-13)18(25-24-15)19(27)26-10-8-21(9-11-26)20(28)22-16-4-2-3-5-17(16)23-21/h2-5,13,23H,6-12H2,1H3,(H,22,28)(H,24,25)
• InChIKey: DHEHAELNOXWMSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 11.254257
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5583088
• LogD (pH = 7.4): 1.5583986
• Log P: 1.5584598
• 摩尔折射率: 110.1602 cm^3
• 极化性: 39.84174 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.5
• LOG S: -3.25
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 1