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

• ChemBase编号: 659501
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1c(noc1C)CN1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)Cc2noc(n2)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)11-17-22-15(2)27-23-17/h8-9H,3-7,10-13H2,1-2H3
• InChIKey: MMDNTQXZYVIPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-methyl-1,2,4-oxadiazol-3-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): -0.6748377
• LogD (pH = 7.4): 0.10710661
• Log P: 0.13606207
• 摩尔折射率: 100.5444 cm^3
• 极化性: 38.337246 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