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

• ChemBase编号: 598909
• 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(C(=O)CC(C)C)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)CC(C)C
• InChI: InChI=1S/C20H36N4O3/c1-4-21-9-11-22(12-10-21)13-14-24-16-20(27-19(24)26)5-7-23(8-6-20)18(25)15-17(2)3/h17H,4-16H2,1-3H3
• InChIKey: BNUBQESZTCNIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(3-methylbutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(3-methylbutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(3-methylbutanoyl)-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): -2.1719196
• LogD (pH = 7.4): -0.41906393
• Log P: 0.69699484
• 摩尔折射率: 106.1201 cm^3
• 极化性: 41.55312 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.16
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6