2-ethyl-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 489050
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(CC1)CC
• Canonical SMILES: CCN1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O/c1-2-19-11-9-17(13-19)8-3-10-20(16(17)21)12-14-4-6-15(18)7-5-14/h4-7H,2-3,8-13H2,1H3
• InChIKey: NNZQXQGJGYPUTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-ethyl-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-ethyl-7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.0906109
• LogD (pH = 7.4): -0.15340202
• Log P: 2.3660614
• 摩尔折射率: 82.1786 cm^3
• 极化性: 31.511633 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 2.51
• LOG S: -2.02
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2