2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 841612
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)c2nnccc2)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)c1cccnn1
• InChI: InChI=1S/C19H24N6O2/c26-17-4-7-19(12-24(17)10-5-15-11-20-14-21-15)6-2-9-25(13-19)18(27)16-3-1-8-22-23-16/h1,3,8,11,14H,2,4-7,9-10,12-13H2,(H,20,21)
• InChIKey: OZKQARDAOIWHNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(pyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(3-pyridazinylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3644376
• LogD (pH = 7.4): -0.62742114
• Log P: -0.5754153
• 摩尔折射率: 101.0169 cm^3
• 极化性: 37.84481 Å^3
• 极化表面积: 95.08 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: -1.47
• LOG S: -1.94
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4