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

• ChemBase编号: 532309
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1c(onc1CN1CCC2(OC(=O)N(C2)C)CCC1)C(C)(C)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C16H26N4O3/c1-15(2,3)13-17-12(18-23-13)10-20-8-5-6-16(7-9-20)11-19(4)14(21)22-16/h5-11H2,1-4H3
• InChIKey: LOGVNXPONCSHJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.3032565
• LogD (pH = 7.4): 2.2011704
• Log P: 2.2412682
• 摩尔折射率: 86.7817 cm^3
• 极化性: 33.161762 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
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 1.58
• LOG S: -1.89
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6