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

• ChemBase编号: 762562
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cn(nc1)CC)CCC2)CCc1nc[nH]c1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C20H30N6O/c1-2-26-13-17(10-23-26)12-24-8-3-6-20(14-24)7-4-19(27)25(15-20)9-5-18-11-21-16-22-18/h10-11,13,16H,2-9,12,14-15H2,1H3,(H,21,22)
• InChIKey: MSQGBSZUAYBBEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7527068
• LogD (pH = 7.4): -0.24157846
• Log P: 0.6642491
• 摩尔折射率: 117.0054 cm^3
• 极化性: 40.52263 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.22
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6