7-methyl-3-(5-propyl-1,3,4-oxadiazol-2-yl)-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 521840
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(oc(nn1)CCC)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C15H25N5O2/c1-3-5-12-17-18-14(22-12)20-10-6-15(7-11-20)13(21)16-8-4-9-19(15)2/h3-11H2,1-2H3,(H,16,21)
• InChIKey: ARSYBBZOUKWIKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-(5-propyl-1,3,4-oxadiazol-2-yl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-(5-propyl-1,3,4-oxadiazol-2-yl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-(5-propyl-1,3,4-oxadiazol-2-yl)-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.548443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8888196
• LogD (pH = 7.4): -0.27294263
• Log P: 0.05325348
• 摩尔折射率: 85.7449 cm^3
• 极化性: 31.760715 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.63
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3