2-(3-methylbut-2-en-1-yl)-8-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 743954
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCC1=NNC(=O)CC1)CC2)CC=C(C)C
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C20H30N4O3/c1-15(2)7-10-24-14-20(13-19(24)27)8-11-23(12-9-20)18(26)6-4-16-3-5-17(25)22-21-16/h7H,3-6,8-14H2,1-2H3,(H,22,25)
• InChIKey: ZZNVJCDANBBZJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbut-2-en-1-yl)-8-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methylbut-2-en-1-yl)-8-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methylbut-2-en-1-yl)-8-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15588965
• LogD (pH = 7.4): -0.1558202
• Log P: -0.15580656
• 摩尔折射率: 103.5556 cm^3
• 极化性: 39.520123 Å^3
• 极化表面积: 82.08 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: 1
• Log P: -0.01
• LOG S: -3.23
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5