3-methyl-8-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 509062
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(noc1c1ccccc1)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N4O3/c1-20-12-17(23-16(20)22)8-5-10-21(11-9-17)15-18-14(24-19-15)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
• InChIKey: VRFAPITWDOVCRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6054685
• LogD (pH = 7.4): 2.6054697
• Log P: 2.6054697
• 摩尔折射率: 100.0614 cm^3
• 极化性: 33.894444 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.17
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 2