8-(2-chloro-6-fluoro-3-methylbenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 635267
• 分子式: C18H20ClFN2O4
• 平均质量: 382.8138032
• 单一同位素质量: 382.10956303
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1c(c(ccc1F)C)Cl)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1c(F)ccc(c1Cl)C)C
• InChI: InChI=1S/C18H20ClFN2O4/c1-10-3-4-12(20)14(15(10)19)16(24)22-7-5-18(6-8-22)11(17(25)26)9-13(23)21(18)2/h3-4,11H,5-9H2,1-2H3,(H,25,26)
• InChIKey: ZTTBOUWRMMTAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-chloro-6-fluoro-3-methylbenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(2-chloro-6-fluoro-3-methylbenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(2-chloro-6-fluoro-3-methylbenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8409626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3481184
• LogD (pH = 7.4): -1.928563
• Log P: 1.3145304
• 摩尔折射率: 93.5853 cm^3
• 极化性: 35.367775 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: 0.76
• LOG S: -2.64
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2