N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 846090
• 分子式: C20H27F2N3O2
• 平均质量: 379.4440864
• 单一同位素质量: 379.20713356
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)NCCCC)CC1
• Canonical SMILES: CCCCNC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H27F2N3O2/c1-2-3-9-23-19(27)25-11-8-20(14-25)7-4-10-24(18(20)26)13-15-5-6-16(21)17(22)12-15/h5-6,12H,2-4,7-11,13-14H2,1H3,(H,23,27)
• InChIKey: UFZHOJFSZYIUHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-butyl-7-[(3,4-difluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-butyl-7-(3,4-difluorobenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.869248
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.592879
• LogD (pH = 7.4): 2.5928793
• Log P: 2.5928793
• 摩尔折射率: 99.3646 cm^3
• 极化性: 37.605213 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3