8-(3-acetyl-1H-pyrazole-5-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 366210
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C18H26N4O4/c1-3-6-22-11-18(10-15(22)17(25)26)4-7-21(8-5-18)16(24)14-9-13(12(2)23)19-20-14/h9,15H,3-8,10-11H2,1-2H3,(H,19,20)(H,25,26)
• InChIKey: LXHDOKBLNSKQCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3237913
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3327081
• LogD (pH = 7.4): -2.4621494
• Log P: -2.3314323
• 摩尔折射率: 96.5636 cm^3
• 极化性: 36.48539 Å^3
• 极化表面积: 106.6 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: 6
• 质子供体: 2
• Log P: -1.22
• LOG S: -4.18
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 5