2-(2-hydroxyethyl)-9-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 536632
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1c(noc1CC(C)C)CN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2noc(n2)CC(C)C)CCC1=O
• InChI: InChI=1S/C18H30N4O3/c1-14(2)11-16-19-15(20-25-16)12-21-7-5-18(6-8-21)4-3-17(24)22(13-18)9-10-23/h14,23H,3-13H2,1-2H3
• InChIKey: MYHKFEAZGSWZSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1413515
• LogD (pH = 7.4): 1.0192401
• Log P: 1.0571723
• 摩尔折射率: 96.3991 cm^3
• 极化性: 36.75756 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.61
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6