2-[(5-carboxy-2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 661353
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1cc(C(=O)O)ccc1OC
• Canonical SMILES: COc1ccc(cc1CN1CC2(CC1C(=O)O)CCNCC2)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-25-15-3-2-12(16(21)22)8-13(15)10-20-11-18(4-6-19-7-5-18)9-14(20)17(23)24/h2-3,8,14,19H,4-7,9-11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: WORDJMKKWLCTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-carboxy-2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-[(5-carboxy-2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(5-carboxy-2-methoxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1970491
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.095314
• LogD (pH = 7.4): -4.090317
• Log P: -4.0887256
• 摩尔折射率: 91.7909 cm^3
• 极化性: 35.73437 Å^3
• 极化表面积: 99.1 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: 7
• 质子供体: 3
• Log P: 1.06
• LOG S: -4.72
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 5