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

• ChemBase编号: 552137
• 分子式: C17H20FN3O4
• 平均质量: 349.3568032
• 单一同位素质量: 349.14378436
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Nc1cc(F)ccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)Nc1cccc(c1)F)C
• InChI: InChI=1S/C17H20FN3O4/c1-20-14(22)10-13(15(23)24)17(20)5-7-21(8-6-17)16(25)19-12-4-2-3-11(18)9-12/h2-4,9,13H,5-8,10H2,1H3,(H,19,25)(H,23,24)
• InChIKey: CXOOECACZBCYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-fluorophenyl)carbamoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(3-fluorophenyl)carbamoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[(3-fluorophenyl)amino]carbonyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9391909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3173587
• LogD (pH = 7.4): -2.9423177
• Log P: 0.25058883
• 摩尔折射率: 88.2006 cm^3
• 极化性: 33.004745 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 0.87
• LOG S: -2.49
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2