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

• ChemBase编号: 860887
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(onc1C)CN1CCC2(CN(C(=O)CC2)Cc2ccccc2)CC1
• Canonical SMILES: Cc1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-16-21-18(26-22-16)14-23-11-9-20(10-12-23)8-7-19(25)24(15-20)13-17-5-3-2-4-6-17/h2-6H,7-15H2,1H3
• InChIKey: NFBLAYXFHFEKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-benzyl-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-benzyl-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.460594
• LogD (pH = 7.4): 1.9106935
• Log P: 2.0978184
• 摩尔折射率: 100.9429 cm^3
• 极化性: 38.32789 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.37
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4