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

• ChemBase编号: 482589
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1c(onc1C)CN1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)Cc2onc(n2)C)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)12-17-22-15(2)23-27-17/h9-10H,3-8,11-13H2,1-2H3
• InChIKey: QZHPNUALQQDTGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-methyl-1,2,4-oxadiazol-5-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): -1.647117
• LogD (pH = 7.4): -0.19700253
• Log P: -0.009877551
• 摩尔折射率: 100.6984 cm^3
• 极化性: 38.336853 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: -0.18
• LOG S: -3.06
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4