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

• ChemBase编号: 574196
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)Cn2nc(C)c(cc2=O)C)CCC1=O
• InChI: InChI=1S/C19H28N4O4/c1-14-10-17(26)23(20-15(14)2)11-18(27)21-7-3-5-19(12-21)6-4-16(25)22(13-19)8-9-24/h10,24H,3-9,11-13H2,1-2H3
• InChIKey: MFOJLZBHAIFTPH-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-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.290603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2089297
• LogD (pH = 7.4): -1.2089294
• Log P: -1.2089294
• 摩尔折射率: 100.6918 cm^3
• 极化性: 38.34012 Å^3
• 极化表面积: 93.52 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: 5
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.34
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4