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

• ChemBase编号: 839088
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC2(CN(C(C(=O)O)C2)C(=O)C)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O)C
• InChI: InChI=1S/C19H30N4O3/c1-5-23-14(3)16(13(2)20-23)11-21-8-6-19(7-9-21)10-17(18(25)26)22(12-19)15(4)24/h17H,5-12H2,1-4H3,(H,25,26)
• InChIKey: PGJPDZPABPSGII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(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: 3.5397935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.394791
• LogD (pH = 7.4): -2.4064133
• Log P: -2.3925042
• 摩尔折射率: 111.0306 cm^3
• 极化性: 38.179417 Å^3
• 极化表面积: 78.67 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: 0.42
• LOG S: -2.2
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4