9-ethyl-1-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 550992
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(nnc(o1)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1nnc(o1)C
• InChI: InChI=1S/C16H27N5O2/c1-4-21-8-7-16(6-5-15(21)22)12-20(10-9-19(16)3)11-14-18-17-13(2)23-14/h4-12H2,1-3H3
• InChIKey: DSNVXGCVDCXFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9163394
• LogD (pH = 7.4): -2.1451943
• Log P: -1.1877216
• 摩尔折射率: 89.7035 cm^3
• 极化性: 33.96888 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.12
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3