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

• ChemBase编号: 475644
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CC)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)CC
• InChI: InChI=1S/C19H34N4O3/c1-3-17(24)22-10-6-19(7-11-22)16-23(18(25)26-19)9-5-8-21-14-12-20(4-2)13-15-21/h3-16H2,1-2H3
• InChIKey: KIURKCSBBHZZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-propanoyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-propanoyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-propionyl-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): -2.9417558
• LogD (pH = 7.4): -1.2135886
• Log P: 0.025366817
• 摩尔折射率: 101.8359 cm^3
• 极化性: 39.715435 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: 0.73
• LOG S: -2.5
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6