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

• ChemBase编号: 792412
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)CCn1nccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O)CCn1cccn1
• InChI: InChI=1S/C19H26N4O4/c24-16(4-9-22-8-1-7-20-22)21-10-5-19(6-11-21)12-15(18(26)27)23(13-19)17(25)14-2-3-14/h1,7-8,14-15H,2-6,9-13H2,(H,26,27)
• InChIKey: WRFCKDWRSUBGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-[3-(1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-[3-(pyrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-[3-(1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8392458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.825433
• LogD (pH = 7.4): -3.4018939
• Log P: -0.25527754
• 摩尔折射率: 107.7969 cm^3
• 极化性: 37.438007 Å^3
• 极化表面积: 95.74 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: -0.38
• LOG S: -2.92
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5