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

• ChemBase编号: 516300
• 分子式: C18H21ClN2O4
• 平均质量: 364.82334
• 单一同位素质量: 364.11898484
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1c(c(Cl)ccc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1cccc(c1C)Cl)C
• InChI: InChI=1S/C18H21ClN2O4/c1-11-12(4-3-5-14(11)19)16(23)21-8-6-18(7-9-21)13(17(24)25)10-15(22)20(18)2/h3-5,13H,6-10H2,1-2H3,(H,24,25)
• InChIKey: SCMKIYHCQLFQGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-chloro-2-methylbenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(3-chloro-2-methylbenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(3-chloro-2-methylbenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8453948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48654896
• LogD (pH = 7.4): -2.069123
• Log P: 1.1718284
• 摩尔折射率: 93.3689 cm^3
• 极化性: 35.575813 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 1.26
• LOG S: -2.94
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2