1-methyl-2-oxo-8-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 625777
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H26N4O4/c1-11-12(2)19-22(13(11)3)10-16(24)21-7-5-18(6-8-21)14(17(25)26)9-15(23)20(18)4/h14H,5-10H2,1-4H3,(H,25,26)
• InChIKey: JIYDYXCCVNQQSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1128545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.322114
• LogD (pH = 7.4): -3.9858725
• Log P: -1.2023335
• 摩尔折射率: 106.0371 cm^3
• 极化性: 36.095963 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.5
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3