2-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 427940
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)CCc1ccccc1
• Canonical SMILES: OC(=O)C1CC2(CN1CCc1ccccc1)CCNCC2
• InChI: InChI=1S/C17H24N2O2/c20-16(21)15-12-17(7-9-18-10-8-17)13-19(15)11-6-14-4-2-1-3-5-14/h1-5,15,18H,6-13H2,(H,20,21)
• InChIKey: FQXYEVURLQSPMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.9596248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.056353
• LogD (pH = 7.4): -3.5032868
• Log P: -0.99620116
• 摩尔折射率: 82.8265 cm^3
• 极化性: 32.614082 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -4.9
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4