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

• ChemBase编号: 826282
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(oc(nn1)C(C)(C)C)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C15H24N4O3/c1-14(2,3)11-16-17-12(21-11)19-8-5-6-15(7-9-19)10-18(4)13(20)22-15/h5-10H2,1-4H3
• InChIKey: UJQGGYFRGOEYAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-methyl-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): 1.8121784
• LogD (pH = 7.4): 1.8121786
• Log P: 1.8121786
• 摩尔折射率: 82.9397 cm^3
• 极化性: 30.962128 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: 0.89
• LOG S: -3.84
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 2