8-[(3-methoxyphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 492156
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Nc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C17H21N3O5/c1-25-12-4-2-3-11(9-12)18-16(24)20-7-5-17(6-8-20)13(15(22)23)10-14(21)19-17/h2-4,9,13H,5-8,10H2,1H3,(H,18,24)(H,19,21)(H,22,23)
• InChIKey: JTUMELGGYDBDIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methoxyphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(3-methoxyphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[(3-methoxyphenyl)amino]carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.90605
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8733264
• LogD (pH = 7.4): -3.4839175
• Log P: -0.27346045
• 摩尔折射率: 89.5507 cm^3
• 极化性: 33.968 Å^3
• 极化表面积: 107.97 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: 5
• 质子供体: 3
• Log P: -0.16
• LOG S: -2.91
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 3