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

• ChemBase编号: 395906
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1nc(sc1)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)Cc2csc(n2)C)CCC1=O
• InChI: InChI=1S/C20H27N5OS/c1-15-8-22-17(9-21-15)11-25-14-20(6-4-19(25)26)5-3-7-24(13-20)10-18-12-27-16(2)23-18/h8-9,12H,3-7,10-11,13-14H2,1-2H3
• InChIKey: DZCGNFYBNINZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(2-methyl-1,3-thiazol-4-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): -1.4925326
• LogD (pH = 7.4): 0.059811577
• Log P: 0.32039312
• 摩尔折射率: 105.1038 cm^3
• 极化性: 40.972095 Å^3
• 极化表面积: 62.22 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: 0.57
• LOG S: -2.5
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4