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

• ChemBase编号: 521276
• 分子式: C19H22F2N2O4
• 平均质量: 380.3857864
• 单一同位素质量: 380.15476363
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCc1cc(c(cc1)F)F)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H22F2N2O4/c1-22-17(25)11-13(18(26)27)19(22)6-8-23(9-7-19)16(24)5-3-12-2-4-14(20)15(21)10-12/h2,4,10,13H,3,5-9,11H2,1H3,(H,26,27)
• InChIKey: NMMBGKDAGKFUQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2324586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.523519
• LogD (pH = 7.4): -2.2466128
• Log P: 0.76450026
• 摩尔折射率: 92.6081 cm^3
• 极化性: 35.27235 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.28
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4