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

• ChemBase编号: 580992
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1c(C(=O)O)cccc1)CC2)C
• Canonical SMILES: OC(=O)C1CC2(CN1C)CCN(CC2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-19-12-18(10-15(19)17(23)24)6-8-20(9-7-18)11-13-4-2-3-5-14(13)16(21)22/h2-5,15H,6-12H2,1H3,(H,21,22)(H,23,24)
• InChIKey: WSVPRLQPNQYOTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5096749
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8100014
• LogD (pH = 7.4): -3.8273695
• Log P: -3.8050513
• 摩尔折射率: 90.6224 cm^3
• 极化性: 35.031178 Å^3
• 极化表面积: 81.08 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: 6
• 质子供体: 2
• Log P: 1.29
• LOG S: -4.8
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4