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

• ChemBase编号: 857757
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1(CC1)C)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)C1(C)CC1
• InChI: InChI=1S/C20H34N4O3/c1-3-21-10-12-22(13-11-21)14-15-24-16-20(27-18(24)26)6-8-23(9-7-20)17(25)19(2)4-5-19/h3-16H2,1-2H3
• InChIKey: QOOMIDKQQCGKKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(1-methylcyclopropanecarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(1-methylcyclopropanecarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(1-methylcyclopropyl)carbonyl]-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): -2.2682333
• LogD (pH = 7.4): -0.51537704
• Log P: 0.6006818
• 摩尔折射率: 104.2438 cm^3
• 极化性: 40.83054 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: 0.89
• LOG S: -2.72
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5