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

• ChemBase编号: 734258
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)NCCc1ccccc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)NCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c22-15-12-14(16(23)24)18(20-15)7-10-21(11-8-18)17(25)19-9-6-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,25)(H,20,22)(H,23,24)
• InChIKey: LDZFRNLQIYCNEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-8-[(2-phenylethyl)carbamoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 2-oxo-8-[(2-phenylethyl)carbamoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 2-oxo-8-{[(2-phenylethyl)amino]carbonyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.099661
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5342932
• LogD (pH = 7.4): -3.2193778
• Log P: -0.12022329
• 摩尔折射率: 90.8967 cm^3
• 极化性: 35.09005 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: 0.5
• LOG S: -2.15
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4