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

• ChemBase编号: 371880
• 分子式: C21H36N4O4
• 平均质量: 408.53494
• 单一同位素质量: 408.27365565
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1COCC1)CC2)CCN1CCN(CC1)C(C)C
• Canonical SMILES: O=C1OC2(CN1CCN1CCN(CC1)C(C)C)CCN(CC2)C(=O)C1COCC1
• InChI: InChI=1S/C21H36N4O4/c1-17(2)23-11-8-22(9-12-23)10-13-25-16-21(29-20(25)27)4-6-24(7-5-21)19(26)18-3-14-28-15-18/h17-18H,3-16H2,1-2H3
• InChIKey: QORYUNHEFYGQOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.246992
• LogD (pH = 7.4): -1.5573962
• Log P: -0.18620916
• 摩尔折射率: 110.7581 cm^3
• 极化性: 43.381416 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: 0.1
• LOG S: -3.57
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 5