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

• ChemBase编号: 824892
• 分子式: C21H39N5O2
• 平均质量: 393.56666
• 单一同位素质量: 393.31037551
• SMILES: C1(=O)N(CC2(O1)CCN(CC1CNCCC1)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)CC1CCCNC1
• InChI: InChI=1S/C21H39N5O2/c1-2-23-10-12-24(13-11-23)14-15-26-18-21(28-20(26)27)5-8-25(9-6-21)17-19-4-3-7-22-16-19/h19,22H,2-18H2,1H3
• InChIKey: FQSWJYJMLVYGSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(piperidin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(piperidin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(piperidin-3-ylmethyl)-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): -8.37963
• LogD (pH = 7.4): -4.477696
• Log P: 0.18389256
• 摩尔折射率: 112.948 cm^3
• 极化性: 44.499268 Å^3
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.92
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 6