8-(5-fluoro-2-methoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 567209
• 分子式: C18H21FN2O5
• 平均质量: 364.3681432
• 单一同位素质量: 364.14345
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1c(ccc(c1)F)OC)CC2
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)F
• InChI: InChI=1S/C18H21FN2O5/c1-20-15(22)10-13(17(24)25)18(20)5-7-21(8-6-18)16(23)12-9-11(19)3-4-14(12)26-2/h3-4,9,13H,5-8,10H2,1-2H3,(H,24,25)
• InChIKey: OTSLVUHOIIBUOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-fluoro-2-methoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(5-fluoro-2-methoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(5-fluoro-2-methoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.596326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8595207
• LogD (pH = 7.4): -3.3049293
• Log P: 0.039393026
• 摩尔折射率: 90.2025 cm^3
• 极化性: 34.207428 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.38
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3