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

• ChemBase编号: 582927
• 分子式: C17H20FN3O4
• 平均质量: 349.3568032
• 单一同位素质量: 349.14378436
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)NCc1cc(F)ccc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)NCc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C17H20FN3O4/c18-12-3-1-2-11(8-12)10-19-16(25)21-6-4-17(5-7-21)13(15(23)24)9-14(22)20-17/h1-3,8,13H,4-7,9-10H2,(H,19,25)(H,20,22)(H,23,24)
• InChIKey: SAYCOBQUIUPHFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1011405
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6788391
• LogD (pH = 7.4): -3.3644059
• Log P: -0.26618257
• 摩尔折射率: 86.3581 cm^3
• 极化性: 33.013428 Å^3
• 极化表面积: 98.74 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: 3
• Log P: -0.18
• LOG S: -2.9
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3