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

• ChemBase编号: 411655
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1)C
• InChI: InChI=1S/C21H30N6O/c1-3-17-11-23-16(2)25-20(17)27-9-4-7-21(14-27)8-5-19(28)26(13-21)10-6-18-12-22-15-24-18/h11-12,15H,3-10,13-14H2,1-2H3,(H,22,24)
• InChIKey: OTBJHNKHPVBJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-ethyl-2-methylpyrimidin-4-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7771562
• LogD (pH = 7.4): 2.233682
• Log P: 2.3074043
• 摩尔折射率: 110.4837 cm^3
• 极化性: 41.46751 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.25
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5