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

• ChemBase编号: 403314
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1c(onc1CC)CN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2onc(n2)CC)CCC1=O
• InChI: InChI=1S/C16H26N4O3/c1-2-13-17-14(23-18-13)11-19-7-5-16(6-8-19)4-3-15(22)20(12-16)9-10-21/h21H,2-12H2,1H3
• InChIKey: RFLPHXSUWKHTAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-hydroxyethyl)-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): -1.2655683
• LogD (pH = 7.4): 0.15681544
• Log P: 0.32900232
• 摩尔折射率: 87.2495 cm^3
• 极化性: 33.092064 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.96
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5