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

• ChemBase编号: 767308
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CC)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)CC
• InChI: InChI=1S/C18H32N4O3/c1-3-16(23)21-7-5-18(6-8-21)15-22(17(24)25-18)14-13-20-11-9-19(4-2)10-12-20/h3-15H2,1-2H3
• InChIKey: RGQUGYPOBUQYJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-propanoyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-propanoyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-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): -2.9035072
• LogD (pH = 7.4): -1.1506517
• Log P: -0.034592923
• 摩尔折射率: 96.9705 cm^3
• 极化性: 37.878532 Å^3
• 极化表面积: 56.33 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: 0.51
• LOG S: -2.21
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5