5-{4-[2-(adamantan-1-yl)acetyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 686034
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)CC23CC4CC(C3)CC(C2)C4)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H30N4O2/c1-23-19(26)9-18(14-22-23)24-2-4-25(5-3-24)20(27)13-21-10-15-6-16(11-21)8-17(7-15)12-21/h9,14-17H,2-8,10-13H2,1H3
• InChIKey: VNSUKHKXNYJSRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(adamantan-1-yl)acetyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[2-(adamantan-1-yl)acetyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-[4-(1-adamantylacetyl)-1-piperazinyl]-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2120947
• LogD (pH = 7.4): 1.2120966
• Log P: 1.2120967
• 摩尔折射率: 105.1669 cm^3
• 极化性: 39.81532 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.96
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3