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

• ChemBase编号: 842155
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(nc[nH]1)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)Cc2[nH]cnc2C)CCC1=O
• InChI: InChI=1S/C20H28N6O/c1-15-8-22-17(9-21-15)10-26-13-20(6-4-19(26)27)5-3-7-25(12-20)11-18-16(2)23-14-24-18/h8-9,14H,3-7,10-13H2,1-2H3,(H,23,24)
• InChIKey: RKVJSMCZBMHQDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2422485
• LogD (pH = 7.4): -1.3703492
• Log P: -0.610035
• 摩尔折射率: 103.4007 cm^3
• 极化性: 40.00887 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.0
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4