8-acetyl-2-{[4-(carboxymethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 699646
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C
• InChI: InChI=1S/C20H26N2O5/c1-14(23)21-8-6-20(7-9-21)11-17(19(26)27)22(13-20)12-16-4-2-15(3-5-16)10-18(24)25/h2-5,17H,6-13H2,1H3,(H,24,25)(H,26,27)
• InChIKey: NJICJAWEEZRSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-2-{[4-(carboxymethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-acetyl-2-{[4-(carboxymethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-acetyl-2-[4-(carboxymethyl)benzyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6628603
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.143026
• LogD (pH = 7.4): -4.870784
• Log P: -1.9082731
• 摩尔折射率: 98.945 cm^3
• 极化性: 38.452915 Å^3
• 极化表面积: 98.15 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: 0.4
• LOG S: -4.34
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5