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

• ChemBase编号: 329202
• 分子式: C21H38N4O2
• 平均质量: 378.55202
• 单一同位素质量: 378.29947648
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCCCC1)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H38N4O2/c1-2-22-12-14-23(15-13-22)16-17-25-18-21(27-20(25)26)8-10-24(11-9-21)19-6-4-3-5-7-19/h19H,2-18H2,1H3
• InChIKey: PCPLTTHNTSGMBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.4579735
• LogD (pH = 7.4): -1.5781943
• Log P: 1.8372474
• 摩尔折射率: 109.0866 cm^3
• 极化性: 42.972065 Å^3
• 极化表面积: 39.26 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.21
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5