8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 584044
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(C(=O)O)cccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C18H22N2O5/c1-19-15(21)10-14(17(24)25)18(19)6-8-20(9-7-18)11-12-4-2-3-5-13(12)16(22)23/h2-5,14H,6-11H2,1H3,(H,22,23)(H,24,25)
• InChIKey: KKVIBLRYDMVBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(2-carboxybenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1166112
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8810909
• LogD (pH = 7.4): -5.5431075
• Log P: -2.6916883
• 摩尔折射率: 90.45 cm^3
• 极化性: 34.76478 Å^3
• 极化表面积: 98.15 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: 1.0
• LOG S: -2.58
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4