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

• ChemBase编号: 630361
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc(oc1)C)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)Cc1coc(n1)C
• InChI: InChI=1S/C20H33N5O3/c1-3-22-8-10-23(11-9-22)12-13-25-16-20(28-19(25)26)4-6-24(7-5-20)14-18-15-27-17(2)21-18/h15H,3-14,16H2,1-2H3
• InChIKey: BRNLORVJAKBFTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-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): -4.375532
• LogD (pH = 7.4): -1.3269645
• Log P: -0.09112199
• 摩尔折射率: 107.3129 cm^3
• 极化性: 41.850014 Å^3
• 极化表面积: 65.29 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: 7
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.32
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 6