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

• ChemBase编号: 595974
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H23F2N3O2/c1-2-21-17(25)23-10-8-18(12-23)7-4-9-22(16(18)24)11-13-5-3-6-14(19)15(13)20/h3,5-6H,2,4,7-12H2,1H3,(H,21,25)
• InChIKey: JKNONSWLGHRMBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.149931
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.625788
• LogD (pH = 7.4): 1.6257882
• Log P: 1.6257883
• 摩尔折射率: 90.2396 cm^3
• 极化性: 33.952763 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: 1.99
• LOG S: -4.49
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2