1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 736320
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H21N5O2/c25-17(16-12-4-3-7-13(12)22-23-16)24-10-8-19(9-11-24)18(26)20-14-5-1-2-6-15(14)21-19/h1-2,5-6,21H,3-4,7-11H2,(H,20,26)(H,22,23)
• InChIKey: FBTVUMJNWYEJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.929883
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.182895
• LogD (pH = 7.4): 1.1828973
• Log P: 1.1828989
• 摩尔折射率: 101.2164 cm^3
• 极化性: 36.173996 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: 0.44
• LOG S: -2.14
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 1