2-acetyl-8-[(2,3-difluoro-4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 422229
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1c(c(c(cc1)C)F)F)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C19H24F2N2O3/c1-12-3-4-14(17(21)16(12)20)10-22-7-5-19(6-8-22)9-15(18(25)26)23(11-19)13(2)24/h3-4,15H,5-11H2,1-2H3,(H,25,26)
• InChIKey: DOSNZZSMHSTQNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(2,3-difluoro-4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(2,3-difluoro-4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(2,3-difluoro-4-methylbenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4116006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7013541
• LogD (pH = 7.4): -0.84859043
• Log P: -0.7046494
• 摩尔折射率: 93.1114 cm^3
• 极化性: 35.41753 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.14
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3