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

• ChemBase编号: 633089
• 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)CN(Cc1nnc(o1)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)Cc2nnc(o2)C)CCC1=O
• InChI: InChI=1S/C19H26N6O2/c1-14-8-21-16(9-20-14)10-25-13-19(6-4-18(25)26)5-3-7-24(12-19)11-17-23-22-15(2)27-17/h8-9H,3-7,10-13H2,1-2H3
• InChIKey: DPIKJMSEFBKHHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-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): -2.8858654
• LogD (pH = 7.4): -1.5141574
• Log P: -1.3652654
• 摩尔折射率: 100.6702 cm^3
• 极化性: 38.33725 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: -0.05
• LOG S: -3.17
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4