2-(2-methoxyethyl)-8-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 714604
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: n1c(noc1CC(C)C)CN1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2noc(n2)CC(C)C)CCC1=O
• InChI: InChI=1S/C19H32N4O3/c1-15(2)11-17-20-16(21-26-17)12-22-8-4-6-19(13-22)7-5-18(24)23(14-19)9-10-25-3/h15H,4-14H2,1-3H3
• InChIKey: IYZKZPXYJAWCHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9576234
• LogD (pH = 7.4): 1.7464597
• Log P: 1.7759911
• 摩尔折射率: 100.9963 cm^3
• 极化性: 38.662582 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.36
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7