methyl 4-[5-({7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 414031
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(noc1CN1CC2(CN(CC2)CC)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCN1CCC2(C1)CCN(C2)Cc1onc(n1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H26N4O3/c1-3-23-10-8-20(13-23)9-11-24(14-20)12-17-21-18(22-27-17)15-4-6-16(7-5-15)19(25)26-2/h4-7H,3,8-14H2,1-2H3
• InChIKey: ARMFWBLYOIEKOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-({7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-{5-[(7-ethyl-2,7-diazaspiro[4.4]non-2-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5014037
• LogD (pH = 7.4): 0.4903944
• Log P: 2.8069777
• 摩尔折射率: 114.9094 cm^3
• 极化性: 40.14881 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: 7
• 质子供体: 0
• Log P: 2.44
• LOG S: -1.83
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4