2-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase编号: 845687
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1c(ccn1C)NC(=O)CN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)CC(=O)Nc2ccn(n2)C)CCC1=O
• InChI: InChI=1S/C17H27N5O3/c1-20-7-3-14(19-20)18-15(24)12-21-8-5-17(6-9-21)4-2-16(25)22(13-17)10-11-23/h3,7,23H,2,4-6,8-13H2,1H3,(H,18,19,24)
• InChIKey: DAWGVZSERKVLMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC传统名: 2-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.393349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1533725
• LogD (pH = 7.4): -0.8158084
• Log P: -0.68078643
• 摩尔折射率: 107.0213 cm^3
• 极化性: 35.98769 Å^3
• 极化表面积: 90.7 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: 2
• Log P: -0.25
• LOG S: -2.84
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5