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

• ChemBase编号: 686576
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1c(noc1CC)CN1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: CCc1onc(n1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C20H28N6O2/c1-3-18-23-17(24-28-18)13-25-8-6-20(7-9-25)5-4-19(27)26(14-20)12-16-11-21-15(2)10-22-16/h10-11H,3-9,12-14H2,1-2H3
• InChIKey: HHKTXAOAGKIQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethyl-1,2,4-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): -0.2778186
• LogD (pH = 7.4): 0.60105747
• Log P: 0.6390924
• 摩尔折射率: 105.3253 cm^3
• 极化性: 40.17144 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.31
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5