9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 855622
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nonc1C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)Cc2nonc2C)CCC1=O
• InChI: InChI=1S/C19H26N6O2/c1-14-9-21-16(10-20-14)11-25-13-19(4-3-18(25)26)5-7-24(8-6-19)12-17-15(2)22-27-23-17/h9-10H,3-8,11-13H2,1-2H3
• InChIKey: KGEQWRUPHQFUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6762574
• LogD (pH = 7.4): -1.1422629
• Log P: -0.8971564
• 摩尔折射率: 100.5708 cm^3
• 极化性: 38.341003 Å^3
• 极化表面积: 88.25 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: 7
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.83
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4