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

• ChemBase编号: 731130
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccccc1)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H34N4O3/c1-2-24-15-17-25(18-16-24)11-6-12-27-19-23(30-22(27)29)9-13-26(14-10-23)21(28)20-7-4-3-5-8-20/h3-5,7-8H,2,6,9-19H2,1H3
• InChIKey: CBCHVTUZBHTYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-benzoyl-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-benzoyl-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-benzoyl-3-[3-(4-ethylpiperazin-1-yl)propyl]-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): -1.788117
• LogD (pH = 7.4): -0.059949957
• Log P: 1.1790054
• 摩尔折射率: 117.8795 cm^3
• 极化性: 45.397053 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -3.0
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6