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

• ChemBase编号: 498498
• 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)C1CCOCC1)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)C1CCOCC1
• InChI: InChI=1S/C21H36N4O4/c1-2-22-9-11-23(12-10-22)13-14-25-17-21(29-20(25)27)5-7-24(8-6-21)19(26)18-3-15-28-16-4-18/h18H,2-17H2,1H3
• InChIKey: WTLJNCIAHWTPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxane-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxane-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(tetrahydro-2H-pyran-4-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): -3.183038
• LogD (pH = 7.4): -1.4301817
• Log P: -0.31412297
• 摩尔折射率: 111.0943 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: 0.14
• LOG S: -3.61
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 5