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

• ChemBase编号: 484793
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(N(C2)C)C(=O)O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H30N4O3/c1-13-14(2)20-23(15(13)3)8-5-17(24)22-9-6-19(7-10-22)11-16(18(25)26)21(4)12-19/h16H,5-12H2,1-4H3,(H,25,26)
• InChIKey: LPTVPEQDAFQLNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.545945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.050587
• LogD (pH = 7.4): -2.0487342
• Log P: -2.0482686
• 摩尔折射率: 110.9089 cm^3
• 极化性: 38.18542 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: 1.23
• LOG S: -4.96
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4