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

• ChemBase编号: 829402
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1C(C(=O)O)CC2(C1)CCN(Cc1ccc(CC(=O)O)cc1)CC2
• Canonical SMILES: OC(=O)Cc1ccc(cc1)CN1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c21-16(22)9-13-1-3-14(4-2-13)11-20-7-5-18(6-8-20)10-15(17(23)24)19-12-18/h1-4,15,19H,5-12H2,(H,21,22)(H,23,24)
• InChIKey: QMIUPWFXWIAJOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.876219
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.9584272
• LogD (pH = 7.4): -3.964688
• Log P: -3.950464
• 摩尔折射率: 89.3791 cm^3
• 极化性: 35.05645 Å^3
• 极化表面积: 89.87 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: 3
• Log P: 0.51
• LOG S: -4.13
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5