8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 836580
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1)C)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)CCc2n[nH]c(c2C)C)CCC1=O)C
• InChI: InChI=1S/C22H36N4O2/c1-16(2)9-13-26-15-22(11-8-21(26)28)10-5-12-25(14-22)20(27)7-6-19-17(3)18(4)23-24-19/h16H,5-15H2,1-4H3,(H,23,24)
• InChIKey: JWNZHIKHVQIFPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2381845
• LogD (pH = 7.4): 2.238421
• Log P: 2.2384238
• 摩尔折射率: 112.467 cm^3
• 极化性: 42.93141 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.8
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6