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

• ChemBase编号: 692950
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCOC1)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C1COCC1
• InChI: InChI=1S/C19H34N4O3/c1-2-20-8-10-21(11-9-20)12-13-23-16-19(26-18(23)24)4-6-22(7-5-19)17-3-14-25-15-17/h17H,2-16H2,1H3
• InChIKey: YKVZGUBZBRTMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(tetrahydrofuran-3-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): -5.6419396
• LogD (pH = 7.4): -2.117005
• Log P: -0.06079675
• 摩尔折射率: 101.6825 cm^3
• 极化性: 39.992203 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: 1.14
• LOG S: -1.84
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5