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

• ChemBase编号: 642432
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CCc1c([nH]nc1C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H25N5O2/c1-13-15(14(2)24-23-13)7-8-18(26)25-11-9-20(10-12-25)19(27)21-16-5-3-4-6-17(16)22-20/h3-6,22H,7-12H2,1-2H3,(H,21,27)(H,23,24)
• InChIKey: FONJCTMKPYGBPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.971125
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.77746516
• LogD (pH = 7.4): 0.7808899
• Log P: 0.78093493
• 摩尔折射率: 107.0693 cm^3
• 极化性: 38.92963 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 1.95
• LOG S: -3.54
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3