2-[(1-phenyl-1H-pyrazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 751859
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1n(ncc1)c1ccccc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ccnn1c1ccccc1)CCNCC2
• InChI: InChI=1S/C19H24N4O2/c24-18(25)17-12-19(7-10-20-11-8-19)14-22(17)13-16-6-9-21-23(16)15-4-2-1-3-5-15/h1-6,9,17,20H,7-8,10-14H2,(H,24,25)
• InChIKey: MRUDQFOGLCSFDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6921754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1981907
• LogD (pH = 7.4): -2.81491
• Log P: -1.073461
• 摩尔折射率: 96.3107 cm^3
• 极化性: 37.92298 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.21
• LOG S: -4.79
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4