1-methyl-8-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 861240
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(C(=O)N2CCC3(C(CC(=O)N3C)C(=O)O)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H26N4O4/c1-4-7-22-12(2)13(11-19-22)16(24)21-8-5-18(6-9-21)14(17(25)26)10-15(23)20(18)3/h11,14H,4-10H2,1-3H3,(H,25,26)
• InChIKey: VWBAVDFISLZALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-(5-methyl-1-propylpyrazole-4-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.725989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2172747
• LogD (pH = 7.4): -3.7356882
• Log P: -0.43888593
• 摩尔折射率: 106.8486 cm^3
• 极化性: 35.969746 Å^3
• 极化表面积: 95.74 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: -0.1
• LOG S: -3.07
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4