8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 324302
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCn1nc(cc1C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCn1nc(cc1C)C)C
• InChI: InChI=1S/C18H26N4O4/c1-12-10-13(2)22(19-12)7-4-15(23)21-8-5-18(6-9-21)14(17(25)26)11-16(24)20(18)3/h10,14H,4-9,11H2,1-3H3,(H,25,26)
• InChIKey: QPSBFPPTAXBAMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2277904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4826329
• LogD (pH = 7.4): -4.1852508
• Log P: -1.4418136
• 摩尔折射率: 105.6953 cm^3
• 极化性: 36.170185 Å^3
• 极化表面积: 95.74 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: 0.47
• LOG S: -2.24
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4