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

• ChemBase编号: 480451
• 分子式: C17H20ClN3O5
• 平均质量: 381.8108
• 单一同位素质量: 381.10914844
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Nc1cc(c(cc1)OC)Cl)CC2
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C17H20ClN3O5/c1-26-13-3-2-10(8-12(13)18)19-16(25)21-6-4-17(5-7-21)11(15(23)24)9-14(22)20-17/h2-3,8,11H,4-7,9H2,1H3,(H,19,25)(H,20,22)(H,23,24)
• InChIKey: STFNMFDRVPORCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8787632
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2955885
• LogD (pH = 7.4): -2.8938506
• Log P: 0.33058423
• 摩尔折射率: 94.3555 cm^3
• 极化性: 35.927174 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: 0.24
• LOG S: -3.5
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 3