1-(1-cyclopentylpiperidin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 356403
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C1CCN(CC1)C1CCCC1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H32N4O/c27-21-22(24-20-8-4-3-7-19(20)23-21)11-15-26(16-12-22)18-9-13-25(14-10-18)17-5-1-2-6-17/h3-4,7-8,17-18,24H,1-2,5-6,9-16H2,(H,23,27)
• InChIKey: YTRODMAAEBBGGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.974427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3849864
• LogD (pH = 7.4): -0.9926399
• Log P: 2.0215247
• 摩尔折射率: 111.9109 cm^3
• 极化性: 42.272903 Å^3
• 极化表面积: 47.61 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: 3.39
• LOG S: -4.78
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 2