3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(piperidin-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 396750
• 分子式: C20H37N5O2
• 平均质量: 379.54008
• 单一同位素质量: 379.29472545
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CNCCC1)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C1CCCNC1
• InChI: InChI=1S/C20H37N5O2/c1-2-22-10-12-23(13-11-22)14-15-25-17-20(27-19(25)26)5-8-24(9-6-20)18-4-3-7-21-16-18/h18,21H,2-17H2,1H3
• InChIKey: STHSQXCXDBCAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(piperidin-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(piperidin-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-piperidin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.9831223
• LogD (pH = 7.4): -3.4748108
• Log P: 0.13913801
• 摩尔折射率: 108.008 cm^3
• 极化性: 42.658108 Å^3
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.52
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 5