2-(2-hydroxyethyl)-9-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 674524
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1(CC(=O)N2CCC3(CN(C(=O)CC3)CCO)CC2)nccc1C
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)Cn2nccc2C)CCC1=O
• InChI: InChI=1S/C17H26N4O3/c1-14-3-7-18-21(14)12-16(24)19-8-5-17(6-9-19)4-2-15(23)20(13-17)10-11-22/h3,7,22H,2,4-6,8-13H2,1H3
• InChIKey: JVOZFOFRUOIBNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[2-(5-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(5-methyl-1H-pyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0868216
• LogD (pH = 7.4): -1.0865027
• Log P: -1.0864986
• 摩尔折射率: 101.2657 cm^3
• 极化性: 34.46849 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.82
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4