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

• ChemBase编号: 694621
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC(=O)NCCc1ccccc1)CC2
• Canonical SMILES: O=C(CN1CCC2(CC1)NC(=O)CC2C(=O)O)NCCc1ccccc1
• InChI: InChI=1S/C19H25N3O4/c23-16-12-15(18(25)26)19(21-16)7-10-22(11-8-19)13-17(24)20-9-6-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,20,24)(H,21,23)(H,25,26)
• InChIKey: MDWUZSMMVLPZED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6923914
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0082703
• LogD (pH = 7.4): -3.3085032
• Log P: -3.0157359
• 摩尔折射率: 95.8556 cm^3
• 极化性: 37.300476 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.39
• LOG S: -2.15
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6