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

• ChemBase编号: 657514
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(nc(ncc1CCC)C)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)C
• InChI: InChI=1S/C22H32N6O/c1-3-4-18-13-24-17(2)26-21(18)27-11-8-22(9-12-27)7-5-20(29)28(15-22)10-6-19-14-23-16-25-19/h13-14,16H,3-12,15H2,1-2H3,(H,23,25)
• InChIKey: UBMVPGYHUULLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-methyl-5-propylpyrimidin-4-yl)-2,9-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): 1.0545723
• LogD (pH = 7.4): 2.5081358
• Log P: 2.581704
• 摩尔折射率: 115.2387 cm^3
• 极化性: 43.30662 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.74
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6