8-[(2-methoxy-5-methylphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 694510
• 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(ccc(c1)C)OC)CC2
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O)C
• InChI: InChI=1S/C18H23N3O5/c1-11-3-4-14(26-2)13(9-11)19-17(25)21-7-5-18(6-8-21)12(16(23)24)10-15(22)20-18/h3-4,9,12H,5-8,10H2,1-2H3,(H,19,25)(H,20,22)(H,23,24)
• InChIKey: JLHAFZZRFNQTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methoxy-5-methylphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(2-methoxy-5-methylphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[(2-methoxy-5-methylphenyl)amino]carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8469641
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4168917
• LogD (pH = 7.4): -3.000237
• Log P: 0.23996095
• 摩尔折射率: 94.5919 cm^3
• 极化性: 35.722736 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: -0.22
• LOG S: -2.96
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 3