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

• ChemBase编号: 516506
• 分子式: C16H30N4O2
• 平均质量: 310.435
• 单一同位素质量: 310.23687622
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C
• InChI: InChI=1S/C16H30N4O2/c1-3-18-8-10-19(11-9-18)12-13-20-14-16(22-15(20)21)4-6-17(2)7-5-16/h3-14H2,1-2H3
• InChIKey: VLHGUXCCWJLXDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-methyl-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): -5.7251444
• LogD (pH = 7.4): -2.225164
• Log P: 0.037976895
• 摩尔折射率: 88.0724 cm^3
• 极化性: 34.495235 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -0.95
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 4