8-[3-(dimethylsulfamoyl)propyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 860362
• 分子式: C14H25N3O5S
• 平均质量: 347.4304
• 单一同位素质量: 347.15149192
• SMILES: S(=O)(=O)(N(C)C)CCCN1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)CCCS(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C14H25N3O5S/c1-16(2)23(21,22)9-3-6-17-7-4-14(5-8-17)11(13(19)20)10-12(18)15-14/h11H,3-10H2,1-2H3,(H,15,18)(H,19,20)
• InChIKey: DTEWTELIKSWFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(dimethylsulfamoyl)propyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[3-(dimethylsulfamoyl)propyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{3-[(dimethylamino)sulfonyl]propyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7348495
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.0270114
• LogD (pH = 7.4): -5.0655255
• Log P: -5.0241337
• 摩尔折射率: 84.565 cm^3
• 极化性: 33.763058 Å^3
• 极化表面积: 107.02 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: 2
• Log P: -1.03
• LOG S: -2.16
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 5