N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 603201
• 分子式: C15H15F4N3O3
• 平均质量: 361.2915128
• 单一同位素质量: 361.10495424
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CC1)Nc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)Nc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C15H15F4N3O3/c16-10-5-9(15(17,18)19)6-11(7-10)21-12(23)22-3-1-14(2-4-22)8-20-13(24)25-14/h5-7H,1-4,8H2,(H,20,24)(H,21,23)
• InChIKey: NQKWFZKFCBCRKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2870455
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7468724
• LogD (pH = 7.4): 1.7468674
• Log P: 1.7468725
• 摩尔折射率: 79.951 cm^3
• 极化性: 29.025427 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: 2.82
• LOG S: -4.24
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2