8-[(2-ethylpyrimidin-5-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 488936
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cnc(nc1)CC)CCC2)CCc1nc[nH]c1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H30N6O/c1-2-19-23-10-17(11-24-19)13-26-8-3-6-21(14-26)7-4-20(28)27(15-21)9-5-18-12-22-16-25-18/h10-12,16H,2-9,13-15H2,1H3,(H,22,25)
• InChIKey: SJSYWKRDTMRAIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-ethylpyrimidin-5-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2-ethylpyrimidin-5-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-ethylpyrimidin-5-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: 13.101821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.093405
• LogD (pH = 7.4): 0.4811144
• Log P: 1.1395297
• 摩尔折射率: 109.269 cm^3
• 极化性: 41.927666 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.44
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6