8-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 561631
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1oc(C(=O)N(C)C)cc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(o1)C(=O)N(C)C)C
• InChI: InChI=1S/C18H25N3O5/c1-19(2)16(23)14-5-4-12(26-14)11-21-8-6-18(7-9-21)13(17(24)25)10-15(22)20(18)3/h4-5,13H,6-11H2,1-3H3,(H,24,25)
• InChIKey: WMHSTRZURMWBQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-({5-[(dimethylamino)carbonyl]-2-furyl}methyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9316006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7116928
• LogD (pH = 7.4): -3.8684182
• Log P: -3.7110016
• 摩尔折射率: 94.334 cm^3
• 极化性: 35.872944 Å^3
• 极化表面积: 94.3 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: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.74
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4