2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase编号: 549135
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(CC(=O)Nc2nn(cc2)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)CC(=O)Nc1ccn(n1)C
• InChI: InChI=1S/C17H27N5O3/c1-20-8-4-14(19-20)18-15(23)12-21-9-6-17(13-21)5-3-7-22(16(17)24)10-11-25-2/h4,8H,3,5-7,9-13H2,1-2H3,(H,18,19,23)
• InChIKey: QIKNVTYHINWAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC传统名: 2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.393585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0562203
• LogD (pH = 7.4): -0.38224414
• Log P: 0.029705793
• 摩尔折射率: 107.2233 cm^3
• 极化性: 36.057724 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.43
• LOG S: -2.12
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6