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

• ChemBase编号: 520585
• 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)C1CCNCC1)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C1CCNCC1
• InChI: InChI=1S/C20H37N5O2/c1-2-22-11-13-23(14-12-22)15-16-25-17-20(27-19(25)26)5-9-24(10-6-20)18-3-7-21-8-4-18/h18,21H,2-17H2,1H3
• InChIKey: GWVBUFVUPQSCLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(piperidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(piperidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-piperidin-4-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): -8.58102
• LogD (pH = 7.4): -4.63553
• Log P: -0.31826493
• 摩尔折射率: 108.2288 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: 0.78
• LOG S: -1.62
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 5