N-[2-(4-fluorophenyl)ethyl]-9-methyl-10-oxo-3,9-diazaspiro[5.6]dodecane-3-carboxamide

• ChemBase编号: 354554
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C(=O)(N1CCC2(CCN(C(=O)CC2)C)CC1)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)N1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C20H28FN3O2/c1-23-13-9-20(8-6-18(23)25)10-14-24(15-11-20)19(26)22-12-7-16-2-4-17(21)5-3-16/h2-5H,6-15H2,1H3,(H,22,26)
• InChIKey: NRMFZSGPWDERRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-9-methyl-10-oxo-3,9-diazaspiro[5.6]dodecane-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-9-methyl-10-oxo-3,9-diazaspiro[5.6]dodecane-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-9-methyl-10-oxo-3,9-diazaspiro[5.6]dodecane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.787993
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6362349
• LogD (pH = 7.4): 1.6362351
• Log P: 1.6362351
• 摩尔折射率: 99.3338 cm^3
• 极化性: 37.88395 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3