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

• ChemBase编号: 831035
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)C(=O)CCCn1nc(cc1C)C
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCNCC2)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H28N4O3/c1-13-10-14(2)22(20-13)9-3-4-16(23)21-12-18(5-7-19-8-6-18)11-15(21)17(24)25/h10,15,19H,3-9,11-12H2,1-2H3,(H,24,25)
• InChIKey: IVAZTWRWINGWGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6705506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4024394
• LogD (pH = 7.4): -2.3975997
• Log P: -2.3971474
• 摩尔折射率: 105.328 cm^3
• 极化性: 36.426422 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.25
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5