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

• ChemBase编号: 474969
• 分子式: C17H30N4O4
• 平均质量: 354.4445
• 单一同位素质量: 354.22670546
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CO)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)CO
• InChI: InChI=1S/C17H30N4O4/c1-2-18-7-9-19(10-8-18)11-12-21-14-17(25-16(21)24)3-5-20(6-4-17)15(23)13-22/h22H,2-14H2,1H3
• InChIKey: DYWDBDWMNIJHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-glycoloyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.632792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.421291
• LogD (pH = 7.4): -2.6684358
• Log P: -1.5523769
• 摩尔折射率: 94.0458 cm^3
• 极化性: 36.694023 Å^3
• 极化表面积: 76.56 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: 1
• Log P: -0.81
• LOG S: -2.4
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 5