8-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 617408
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)Cn2nc(C)c(cc2=O)C)CCC1=O)C
• InChI: InChI=1S/C22H34N4O3/c1-16(2)7-11-25-15-22(9-6-19(25)27)8-5-10-24(14-22)21(29)13-26-20(28)12-17(3)18(4)23-26/h12,16H,5-11,13-15H2,1-4H3
• InChIKey: YHVWZSOVTCPXKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.609763
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0920904
• LogD (pH = 7.4): 1.0920907
• Log P: 1.0920907
• 摩尔折射率: 112.8217 cm^3
• 极化性: 43.192593 Å^3
• 极化表面积: 73.29 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.42
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5