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

• ChemBase编号: 313919
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCOCC1)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C1CCOCC1
• InChI: InChI=1S/C20H36N4O3/c1-2-21-9-11-22(12-10-21)13-14-24-17-20(27-19(24)25)5-7-23(8-6-20)18-3-15-26-16-4-18/h18H,2-17H2,1H3
• InChIKey: ALMFXMLUOSPQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(tetrahydro-2H-pyran-4-yl)-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): -6.2080674
• LogD (pH = 7.4): -3.0524933
• Log P: -8.37011E-4
• 摩尔折射率: 106.5479 cm^3
• 极化性: 41.8307 Å^3
• 极化表面积: 48.49 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: 2.43
• LOG S: -3.04
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5