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

• ChemBase编号: 670067
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(noc1c1ccccc1)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)c2noc(n2)c2ccccc2)CCC1=O
• InChI: InChI=1S/C20H26N4O3/c25-14-4-11-24-15-20(8-7-17(24)26)9-12-23(13-10-20)19-21-18(27-22-19)16-5-2-1-3-6-16/h1-3,5-6,25H,4,7-15H2
• InChIKey: YLAJWGQIPCCMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-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): 1.7172712
• LogD (pH = 7.4): 1.7172728
• Log P: 1.7172728
• 摩尔折射率: 114.4701 cm^3
• 极化性: 39.331913 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.01
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5