1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 833626
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(C(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)C)nc(cc1C)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H25N5O2/c1-13-12-14(2)25(23-13)15(3)18(26)24-10-8-20(9-11-24)19(27)21-16-6-4-5-7-17(16)22-20/h4-7,12,15,22H,8-11H2,1-3H3,(H,21,27)
• InChIKey: DZCYBNYITYPNOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.866644
• LogD (pH = 7.4): 0.8690102
• Log P: 0.86904156
• 摩尔折射率: 116.9552 cm^3
• 极化性: 38.9303 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.65
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2