7-(2-hydroxyethyl)-2-[4-(1,3-oxazol-5-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 743875
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2ccc(c3ocnc3)cc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(cc1)c1cnco1
• InChI: InChI=1S/C20H23N3O4/c24-11-10-22-8-1-6-20(19(22)26)7-9-23(13-20)18(25)16-4-2-15(3-5-16)17-12-21-14-27-17/h2-5,12,14,24H,1,6-11,13H2
• InChIKey: JAXNFULIPYEQOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.042157285
• LogD (pH = 7.4): 0.042163067
• Log P: 0.04216314
• 摩尔折射率: 99.5581 cm^3
• 极化性: 38.894604 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.72
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4