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

• ChemBase编号: 350507
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1c(noc1C(C)C)CN1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)Cc2noc(n2)C(C)C)CCC1=O
• InChI: InChI=1S/C21H30N6O2/c1-15(2)20-24-18(25-29-20)12-26-8-4-6-21(13-26)7-5-19(28)27(14-21)11-17-10-22-16(3)9-23-17/h9-10,15H,4-8,11-14H2,1-3H3
• InChIKey: XRRKCYQPTWEWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-isopropyl-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-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(5-methylpyrazin-2-yl)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): 0.57789415
• LogD (pH = 7.4): 1.2975123
• Log P: 1.3216935
• 摩尔折射率: 109.7458 cm^3
• 极化性: 42.006577 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: 0.83
• LOG S: -2.81
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5