3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(4-methyl-1H-imidazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 544439
• 分子式: C20H32N6O3
• 平均质量: 404.50648
• 单一同位素质量: 404.25358891
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN3CCN(CC3)CC)CC2)c(nc[nH]1)C
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C20H32N6O3/c1-3-23-8-10-24(11-9-23)12-13-26-14-20(29-19(26)28)4-6-25(7-5-20)18(27)17-16(2)21-15-22-17/h15H,3-14H2,1-2H3,(H,21,22)
• InChIKey: JNEKOUGPQHYGHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(4-methyl-1H-imidazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(5-methyl-3H-imidazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methyl-1H-imidazol-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.9253235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9483838
• LogD (pH = 7.4): -2.0662231
• Log P: -0.94805306
• 摩尔折射率: 110.4379 cm^3
• 极化性: 42.18607 Å^3
• 极化表面积: 85.01 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: -0.29
• LOG S: -3.21
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5