2-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 656772
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ccccc1Cn1cccn1)CCNCC2
• InChI: InChI=1S/C20H26N4O2/c25-19(26)18-12-20(6-9-21-10-7-20)15-23(18)13-16-4-1-2-5-17(16)14-24-11-3-8-22-24/h1-5,8,11,18,21H,6-7,9-10,12-15H2,(H,25,26)
• InChIKey: VNEMEKDEDLPKMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[2-(1H-pyrazol-1-ylmethyl)benzyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1772561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1738033
• LogD (pH = 7.4): -3.3417878
• Log P: -1.1478087
• 摩尔折射率: 111.5875 cm^3
• 极化性: 39.00751 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.05
• LOG S: -4.75
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5