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

• ChemBase编号: 603890
• 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(Cc1n(ccn1)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)Cc1nccn1C
• InChI: InChI=1S/C20H28N6O/c1-16-10-23-17(11-22-16)12-26-15-20(6-4-19(26)27)5-3-8-25(14-20)13-18-21-7-9-24(18)2/h7,9-11H,3-6,8,12-15H2,1-2H3
• InChIKey: JHFTYEAXCZUQJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9876612
• LogD (pH = 7.4): -0.5868783
• Log P: -0.3645638
• 摩尔折射率: 103.1554 cm^3
• 极化性: 40.004684 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 0.05
• LOG S: -3.24
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4