8-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 698101
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1oc2c(c1C)ccc(c2)C)C
• InChI: InChI=1S/C21H24N2O5/c1-12-4-5-14-13(2)18(28-16(14)10-12)19(25)23-8-6-21(7-9-23)15(20(26)27)11-17(24)22(21)3/h4-5,10,15H,6-9,11H2,1-3H3,(H,26,27)
• InChIKey: YZKFIRDNRBLPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.499173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11946791
• LogD (pH = 7.4): -1.6493211
• Log P: 1.1603297
• 摩尔折射率: 102.3239 cm^3
• 极化性: 39.78276 Å^3
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.87
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 2