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

• ChemBase编号: 524976
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(n(nc1C)CC)C)CN1C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: CCn1nc(c(c1C)CN1CC2(CC1C(=O)O)CCNCC2)C
• InChI: InChI=1S/C17H28N4O2/c1-4-21-13(3)14(12(2)19-21)10-20-11-17(5-7-18-8-6-17)9-15(20)16(22)23/h15,18H,4-11H2,1-3H3,(H,22,23)
• InChIKey: NFEPWLQOJQXOEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4133893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1847463
• LogD (pH = 7.4): -4.144551
• Log P: -2.074739
• 摩尔折射率: 101.4647 cm^3
• 极化性: 34.789375 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 0.71
• LOG S: -4.21
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4