methyl 4-[5-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 795636
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: n1c(noc1CN1CCC2(OC(=O)NC2)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C18H20N4O5/c1-25-16(23)13-4-2-12(3-5-13)15-20-14(27-21-15)10-22-8-6-18(7-9-22)11-19-17(24)26-18/h2-5H,6-11H2,1H3,(H,19,24)
• InChIKey: ZCJIIZAUCUBSKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-{5-[(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoate

理论计算性质

JChem

• Acid pKa: 12.659866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07442142
• LogD (pH = 7.4): 1.4864289
• Log P: 1.6534009
• 摩尔折射率: 106.35 cm^3
• 极化性: 36.91931 Å^3
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.67
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 5