9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 755215
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCC2(CN(C(=O)CC2)CCCOC)CC1)C)C
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)CCc2n[nH]c(c2C)C)CCC1=O
• InChI: InChI=1S/C21H34N4O3/c1-16-17(2)22-23-18(16)5-6-19(26)24-12-9-21(10-13-24)8-7-20(27)25(15-21)11-4-14-28-3/h4-15H2,1-3H3,(H,22,23)
• InChIKey: TXUZLVQRJLADFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48434323
• LogD (pH = 7.4): 0.4845795
• Log P: 0.4845825
• 摩尔折射率: 110.1077 cm^3
• 极化性: 41.80133 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.24
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7