3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 529595
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1)Cc1nc(on1)C
• Canonical SMILES: O=C1N(Cc2noc(n2)C)C(=O)C2(N1CCc1ccccc1)CCNCC2
• InChI: InChI=1S/C19H23N5O3/c1-14-21-16(22-27-14)13-23-17(25)19(8-10-20-11-9-19)24(18(23)26)12-7-15-5-3-2-4-6-15/h2-6,20H,7-13H2,1H3
• InChIKey: ADHKWQKGKNZGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2721937
• LogD (pH = 7.4): -1.4762939
• Log P: 1.0667392
• 摩尔折射率: 99.5834 cm^3
• 极化性: 37.740864 Å^3
• 极化表面积: 91.57 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: 1.23
• LOG S: -2.94
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5