4-(2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)-5-methyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 759449
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(N1CCOC2(C1)CNCCOC2)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C14H22N4O4/c1-10-11(13(20)17-16-10)6-12(19)18-3-5-22-14(8-18)7-15-2-4-21-9-14/h15H,2-9H2,1H3,(H2,16,17,20)
• InChIKey: HBBJKULLZWYQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)-5-methyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-(2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-oxoethyl)-5-methyl-1,2-dihydropyrazol-3-one
• 别名: 4-[2-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-yl)-2-oxoethyl]-5-methyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 7.878035
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.219124
• LogD (pH = 7.4): -3.7493281
• Log P: -3.4023101
• 摩尔折射率: 90.133 cm^3
• 极化性: 30.653852 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.04
• LOG S: -2.74
• 极化表面积: 99.45 Å^2
• 可自由旋转的化学键: 2