8-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 846514
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(=O)C(COc1c(C)cccc1)O)CC2)C)C
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)C(=O)N(C2=O)C)C(COc1ccccc1C)O
• InChI: InChI=1S/C19H25N3O5/c1-13-6-4-5-7-15(13)27-12-14(23)16(24)22-10-8-19(9-11-22)17(25)20(2)18(26)21(19)3/h4-7,14,23H,8-12H2,1-3H3
• InChIKey: RSDHJKIUCHWIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.3800125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.031158458
• LogD (pH = 7.4): 0.031153973
• Log P: 0.031158516
• 摩尔折射率: 97.6425 cm^3
• 极化性: 37.738003 Å^3
• 极化表面积: 90.39 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: 0.82
• LOG S: -2.64
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4