9-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 645403
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)Cn2nc(C)c(cc2=O)C)CCC1=O
• InChI: InChI=1S/C19H28N4O3/c1-4-21-13-19(6-5-16(21)24)7-9-22(10-8-19)18(26)12-23-17(25)11-14(2)15(3)20-23/h11H,4-10,12-13H2,1-3H3
• InChIKey: SSIFQWYIPFYDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)acetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.615182
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31792715
• LogD (pH = 7.4): -0.31792694
• Log P: -0.31792694
• 摩尔折射率: 99.3021 cm^3
• 极化性: 37.685226 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.1
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3