7-(2-methoxyethyl)-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 635869
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2oc(nn2)C(C)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C17H28N4O3/c1-13(2)15-19-18-14(24-15)11-20-8-6-17(12-20)5-4-7-21(16(17)22)9-10-23-3/h13H,4-12H2,1-3H3
• InChIKey: DNPZDVYRJVZLBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9700975
• LogD (pH = 7.4): -0.25628185
• Log P: 0.24076915
• 摩尔折射率: 92.1518 cm^3
• 极化性: 34.994095 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.63
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6