2-[2-(1H-imidazol-4-yl)ethyl]-9-(3-methyl-1H-pyrazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 398703
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)[nH]nc(c1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C19H26N6O2/c1-14-10-16(23-22-14)18(27)24-8-5-19(6-9-24)4-2-17(26)25(12-19)7-3-15-11-20-13-21-15/h10-11,13H,2-9,12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: IJSFHOHAHABFDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(3-methyl-1H-pyrazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-methyl-2H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.847725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3533798
• LogD (pH = 7.4): -0.61769164
• Log P: -0.5641754
• 摩尔折射率: 101.9929 cm^3
• 极化性: 38.199936 Å^3
• 极化表面积: 97.98 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: 2
• Log P: -1.19
• LOG S: -2.19
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4