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

• ChemBase编号: 715497
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1c(onc1CN1CC2(OC(=O)N(C2)C)CCC1)C(C)(C)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C15H24N4O3/c1-14(2,3)12-16-11(17-22-12)8-19-7-5-6-15(10-19)9-18(4)13(20)21-15/h5-10H2,1-4H3
• InChIKey: MBGYZPSLCARQMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-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): 1.7639629
• LogD (pH = 7.4): 2.159889
• Log P: 2.168213
• 摩尔折射率: 81.9163 cm^3
• 极化性: 31.33091 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: 1.49
• LOG S: -1.71
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3