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

• ChemBase编号: 332732
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(nnc(o1)CC)CN1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2nnc(o2)CC)CCC1=O
• InChI: InChI=1S/C17H28N4O3/c1-2-14-18-19-15(24-14)12-20-9-6-17(7-10-20)5-4-16(23)21(13-17)8-3-11-22/h22H,2-13H2,1H3
• InChIKey: DWHFWLBCBYTLRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5900838
• LogD (pH = 7.4): -1.1404744
• Log P: -0.9527496
• 摩尔折射率: 92.2407 cm^3
• 极化性: 34.924313 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: 0.33
• LOG S: -3.25
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6