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

• ChemBase编号: 704629
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(Cl)cccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccccc1Cl)C
• InChI: InChI=1S/C17H21ClN2O3/c1-19-15(21)10-13(16(22)23)17(19)6-8-20(9-7-17)11-12-4-2-3-5-14(12)18/h2-5,13H,6-11H2,1H3,(H,22,23)
• InChIKey: ILEWTOGBPVNZTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.791497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4175872
• LogD (pH = 7.4): -1.4983884
• Log P: -1.4155712
• 摩尔折射率: 87.9986 cm^3
• 极化性: 34.27864 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3