N-(5-acetamido-2-fluorophenyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

• ChemBase编号: 597871
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: C(=O)(N1CC2(OCC1)CCCC2)Nc1cc(NC(=O)C)ccc1F
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)NC(=O)N1CCOC2(C1)CCCC2)F
• InChI: InChI=1S/C17H22FN3O3/c1-12(22)19-13-4-5-14(18)15(10-13)20-16(23)21-8-9-24-17(11-21)6-2-3-7-17/h4-5,10H,2-3,6-9,11H2,1H3,(H,19,22)(H,20,23)
• InChIKey: UZSPAPVLSUSDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetamido-2-fluorophenyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• IUPAC传统名: N-(5-acetamido-2-fluorophenyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• 别名: N-[5-(acetylamino)-2-fluorophenyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 11.292044
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7651446
• LogD (pH = 7.4): 1.7650923
• Log P: 1.7651452
• 摩尔折射率: 89.8478 cm^3
• 极化性: 33.0935 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.0
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2