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

• ChemBase编号: 666124
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1nnc(o1)CC)CC2)C
• Canonical SMILES: CCc1nnc(o1)CN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-3-18-22-23-19(27-18)14-25-11-9-21(10-12-25)13-17(20(26)24(2)15-21)16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3
• InChIKey: MNCZAQYQEQSWEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-4-phenyl-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): -0.2644034
• LogD (pH = 7.4): 1.1731858
• Log P: 1.354183
• 摩尔折射率: 105.7525 cm^3
• 极化性: 40.167915 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: 2.37
• LOG S: -3.91
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4