N-(2-{7-[(4-fluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)acetamide

• ChemBase编号: 820075
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O3/c1-14(24)21-11-17(25)23-10-8-19(13-23)7-2-9-22(18(19)26)12-15-3-5-16(20)6-4-15/h3-6H,2,7-13H2,1H3,(H,21,24)
• InChIKey: YOPSQNZFVGCWJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(4-fluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)acetamide
• IUPAC传统名: N-(2-{7-[(4-fluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)acetamide
• 别名: N-{2-[7-(4-fluorobenzyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.988194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13086446
• LogD (pH = 7.4): 0.13086367
• Log P: 0.13086466
• 摩尔折射率: 94.5047 cm^3
• 极化性: 36.163372 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.18
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4