1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 384362
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(noc1C1CCCC1)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H25N5O2/c26-19-20(23-16-8-4-3-7-15(16)21-19)9-11-25(12-10-20)13-17-22-18(27-24-17)14-5-1-2-6-14/h3-4,7-8,14,23H,1-2,5-6,9-13H2,(H,21,26)
• InChIKey: QMAGRQWYLHHYFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6369547
• LogD (pH = 7.4): 2.1760654
• Log P: 2.4235568
• 摩尔折射率: 105.8279 cm^3
• 极化性: 38.743916 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.01
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 3