2-[2-(1H-imidazol-4-yl)ethyl]-8-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 589472
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C20H26N6O3/c1-24-17(27)4-3-16(23-24)19(29)26-9-2-7-20(13-26)8-5-18(28)25(12-20)10-6-15-11-21-14-22-15/h3-4,11,14H,2,5-10,12-13H2,1H3,(H,21,22)
• InChIKey: DIBSKXSUNXXSRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]-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): -1.2973003
• LogD (pH = 7.4): -0.5602852
• Log P: -0.5082794
• 摩尔折射率: 107.4973 cm^3
• 极化性: 40.440674 Å^3
• 极化表面积: 101.97 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: -1.7
• LOG S: -1.96
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 4