8-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 735076
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C)CC(C)C
• InChI: InChI=1S/C20H32N4O3/c1-5-24-16(11-15(21-24)10-14(2)3)18(25)23-8-6-20(7-9-23)12-17(19(26)27)22(4)13-20/h11,14,17H,5-10,12-13H2,1-4H3,(H,26,27)
• InChIKey: HLSFPCYLAIFJPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9969371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1096262
• LogD (pH = 7.4): -1.1103512
• Log P: -1.1095634
• 摩尔折射率: 115.5928 cm^3
• 极化性: 39.890118 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -4.4
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5