1-({3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}carbonyl)cyclopropane-1-carboxamide

• ChemBase编号: 568458
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)(CC1)C(=O)N
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C17H20N4O3/c18-13(22)16(5-6-16)15(24)21-9-7-17(8-10-21)14(23)19-11-3-1-2-4-12(11)20-17/h1-4,20H,5-10H2,(H2,18,22)(H,19,23)
• InChIKey: DPMHNBQOAOTNGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}carbonyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-({3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}carbonyl)cyclopropane-1-carboxamide
• 别名: 1-[(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)carbonyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.9728775
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4125597
• LogD (pH = 7.4): -0.41253003
• Log P: -0.41252854
• 摩尔折射率: 89.7574 cm^3
• 极化性: 33.206577 Å^3
• 极化表面积: 104.53 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: 3
• Log P: -0.76
• LOG S: -2.26
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 2