2-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 439580
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C1(=O)C2(CN(Cc3c(nn(c3)CCO)C)CC2)CCCN1C1CCOCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC2(C1)CCCN(C2=O)C1CCOCC1)C
• InChI: InChI=1S/C20H32N4O3/c1-16-17(14-23(21-16)9-10-25)13-22-8-6-20(15-22)5-2-7-24(19(20)26)18-3-11-27-12-4-18/h14,18,25H,2-13,15H2,1H3
• InChIKey: ARDHIPNNQCPGTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.546647
• LogD (pH = 7.4): -1.9971359
• Log P: -0.30313405
• 摩尔折射率: 115.4763 cm^3
• 极化性: 40.162376 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.1
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5