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

• ChemBase编号: 613148
• 分子式: C20H34N4O4
• 平均质量: 394.50836
• 单一同位素质量: 394.25800559
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1OCCC1)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C20H34N4O4/c1-2-21-9-11-22(12-10-21)13-14-24-16-20(28-19(24)26)5-7-23(8-6-20)18(25)17-4-3-15-27-17/h17H,2-16H2,1H3
• InChIKey: HMIXXRAJCVECKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.95154
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.160411
• LogD (pH = 7.4): -1.4075553
• Log P: -0.29149655
• 摩尔折射率: 106.0833 cm^3
• 极化性: 41.546642 Å^3
• 极化表面积: 65.56 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: 6
• 质子供体: 0
• Log P: -0.34
• LOG S: -3.1
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 5