6-{3-[4-(adamantan-1-yl)piperazin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 748493
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(N3CCN(C(=O)CCc4n[nH]c(=O)cc4)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C21H30N4O2/c26-19-3-1-18(22-23-19)2-4-20(27)24-5-7-25(8-6-24)21-12-15-9-16(13-21)11-17(10-15)14-21/h1,3,15-17H,2,4-14H2,(H,23,26)
• InChIKey: DUKVRURVYAOJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(adamantan-1-yl)piperazin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[4-(adamantan-1-yl)piperazin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• 别名: 6-{3-[4-(1-adamantyl)-1-piperazinyl]-3-oxopropyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.514744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0654478
• LogD (pH = 7.4): -0.44751573
• Log P: 0.9672153
• 摩尔折射率: 104.6132 cm^3
• 极化性: 40.19996 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.46
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4