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

• ChemBase编号: 585404
• 分子式: C19H25F2N3O2
• 平均质量: 365.4175064
• 单一同位素质量: 365.1914835
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(C(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C19H25F2N3O2/c1-13(2)22-18(26)24-10-8-19(12-24)7-4-9-23(17(19)25)11-14-5-3-6-15(20)16(14)21/h3,5-6,13H,4,7-12H2,1-2H3,(H,22,26)
• InChIKey: SQHBGTMLYBDMEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.111853
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.042363
• LogD (pH = 7.4): 2.0423632
• Log P: 2.0423634
• 摩尔折射率: 94.6584 cm^3
• 极化性: 35.778057 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: 2.22
• LOG S: -4.84
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2