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

• ChemBase编号: 656052
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1sc(cc1)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)Cc2ccc(s2)C)CCC1=O
• InChI: InChI=1S/C21H28N4OS/c1-16-10-23-18(11-22-16)12-25-15-21(8-6-20(25)26)7-3-9-24(14-21)13-19-5-4-17(2)27-19/h4-5,10-11H,3,6-9,12-15H2,1-2H3
• InChIKey: AFFGXXLKJJYLBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2154665
• LogD (pH = 7.4): 0.34751132
• Log P: 2.015806
• 摩尔折射率: 107.9231 cm^3
• 极化性: 41.839138 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.57
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4