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

• ChemBase编号: 859937
• 分子式: C18H34N4O4
• 平均质量: 370.48696
• 单一同位素质量: 370.25800559
• SMILES: C1(=O)N(CC2(O1)CCN(C(CO)CO)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: OCC(N1CCC2(CC1)OC(=O)N(C2)CCN1CCN(CC1)CC)CO
• InChI: InChI=1S/C18H34N4O4/c1-2-19-7-9-20(10-8-19)11-12-22-15-18(26-17(22)25)3-5-21(6-4-18)16(13-23)14-24/h16,23-24H,2-15H2,1H3
• InChIKey: HWDCBXRTQKSBSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.738376
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.807694
• LogD (pH = 7.4): -3.2808287
• Log P: -1.2824601
• 摩尔折射率: 100.3272 cm^3
• 极化性: 39.447617 Å^3
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.3
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 7