3-methyl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 533719
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(noc1c1ccccc1)CN1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N4O3/c1-20-11-17(23-16(20)22)8-5-9-21(12-17)10-14-18-15(24-19-14)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
• InChIKey: CEKQYHYBNYCQON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3867022
• LogD (pH = 7.4): 2.2039936
• Log P: 2.2360067
• 摩尔折射率: 98.8748 cm^3
• 极化性: 34.277245 Å^3
• 极化表面积: 71.7 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: 2.45
• LOG S: -2.68
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3