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

• ChemBase编号: 679950
• 分子式: C19H36N4O3
• 平均质量: 368.51414
• 单一同位素质量: 368.27874103
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C(CCO)C)CCN1CCN(CC1)CC
• Canonical SMILES: OCCC(N1CCC2(CC1)OC(=O)N(C2)CCN1CCN(CC1)CC)C
• InChI: InChI=1S/C19H36N4O3/c1-3-20-9-11-21(12-10-20)13-14-23-16-19(26-18(23)25)5-7-22(8-6-19)17(2)4-15-24/h17,24H,3-16H2,1-2H3
• InChIKey: WCBSKZUMKVBTKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.924633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.2107067
• LogD (pH = 7.4): -2.834727
• Log P: -0.17559035
• 摩尔折射率: 103.6489 cm^3
• 极化性: 40.644417 Å^3
• 极化表面积: 59.49 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: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.24
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 7