2-(2-hydroxyethyl)-8-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 824531
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(noc1c1ccccc1)CN1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2noc(n2)c2ccccc2)CCC1=O
• InChI: InChI=1S/C20H26N4O3/c25-12-11-24-15-20(9-7-18(24)26)8-4-10-23(14-20)13-17-21-19(27-22-17)16-5-2-1-3-6-16/h1-3,5-6,25H,4,7-15H2
• InChIKey: WOMYAVSGEMBRSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3971667
• LogD (pH = 7.4): 1.5815698
• Log P: 1.6693116
• 摩尔折射率: 113.1295 cm^3
• 极化性: 39.718334 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: 1.9
• LOG S: -3.52
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5