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

• ChemBase编号: 513909
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Nc1c(cc(cc1)Cl)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)Nc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C18H22ClN3O4/c1-11-9-12(19)3-4-14(11)20-17(26)22-7-5-18(6-8-22)13(16(24)25)10-15(23)21(18)2/h3-4,9,13H,5-8,10H2,1-2H3,(H,20,26)(H,24,25)
• InChIKey: DMMMWKXBMOVFNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9917405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2920634
• LogD (pH = 7.4): -1.9384375
• Log P: 1.225353
• 摩尔折射率: 97.8302 cm^3
• 极化性: 36.926273 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.54
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2