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

• ChemBase编号: 339063
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC2)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1ccc(cc1)C(=O)N)C(=O)O
• InChI: InChI=1S/C17H21N3O4/c18-15(22)12-3-1-11(2-4-12)10-20-7-5-17(6-8-20)13(16(23)24)9-14(21)19-17/h1-4,13H,5-10H2,(H2,18,22)(H,19,21)(H,23,24)
• InChIKey: HBFSQCZZTPZVGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7238684
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4052608
• LogD (pH = 7.4): -3.4394522
• Log P: -3.4023476
• 摩尔折射率: 87.3755 cm^3
• 极化性: 33.420513 Å^3
• 极化表面积: 112.73 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: 5
• 质子供体: 3
• Log P: -1.21
• LOG S: -1.89
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 4