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

• ChemBase编号: 778846
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(c(nn(c1)CCO)C)CN1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC2(C1)CCCN(C2=O)CCO)C
• InChI: InChI=1S/C17H28N4O3/c1-14-15(12-21(18-14)8-10-23)11-19-6-4-17(13-19)3-2-5-20(7-9-22)16(17)24/h12,22-23H,2-11,13H2,1H3
• InChIKey: QUFMUCIBQVSHQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2193065
• LogD (pH = 7.4): -2.6959684
• Log P: -0.9544222
• 摩尔折射率: 103.2931 cm^3
• 极化性: 35.30553 Å^3
• 极化表面积: 81.83 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: 5
• 质子供体: 2
• Log P: -0.97
• LOG S: -2.13
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 6