N-(2-{7-[(2,3-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)acetamide

• ChemBase编号: 635744
• 分子式: C19H23F2N3O3
• 平均质量: 379.4010264
• 单一同位素质量: 379.17074805
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(C(=O)CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H23F2N3O3/c1-13(25)22-10-16(26)24-9-7-19(12-24)6-3-8-23(18(19)27)11-14-4-2-5-15(20)17(14)21/h2,4-5H,3,6-12H2,1H3,(H,22,25)
• InChIKey: NVTAWHKIKFCEOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2,3-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)acetamide
• IUPAC传统名: N-(2-{7-[(2,3-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)acetamide
• 别名: N-{2-[7-(2,3-difluorobenzyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.793621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2735664
• LogD (pH = 7.4): 0.27356502
• Log P: 0.2735666
• 摩尔折射率: 94.7211 cm^3
• 极化性: 35.91817 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: 0.58
• LOG S: -2.33
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4