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

• ChemBase编号: 732015
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Nc1c(cc(cc1)OC)C)CC2
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C18H23N3O5/c1-11-9-12(26-2)3-4-14(11)19-17(25)21-7-5-18(6-8-21)13(16(23)24)10-15(22)20-18/h3-4,9,13H,5-8,10H2,1-2H3,(H,19,25)(H,20,22)(H,23,24)
• InChIKey: BYDAXIAMKHBFMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.935576
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3314651
• LogD (pH = 7.4): -2.9548886
• Log P: 0.23996095
• 摩尔折射率: 94.5919 cm^3
• 极化性: 35.721767 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: -0.27
• LOG S: -2.91
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 3