7-(2-hydroxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 778339
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2oc(nn2)c2ccccc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H24N4O3/c24-12-11-23-9-4-7-19(18(23)25)8-10-22(14-19)13-16-20-21-17(26-16)15-5-2-1-3-6-15/h1-3,5-6,24H,4,7-14H2
• InChIKey: WVUPYQZCDWLDHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4480572
• LogD (pH = 7.4): -0.6755369
• Log P: 0.25582603
• 摩尔折射率: 108.8601 cm^3
• 极化性: 37.880325 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: 0.42
• LOG S: -2.16
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5