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

• ChemBase编号: 541088
• 分子式: C19H22F4N2O2
• 平均质量: 386.3837928
• 单一同位素质量: 386.16174083
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(C(=O)CCC(F)(F)F)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1ccccc1F)CCC(F)(F)F
• InChI: InChI=1S/C19H22F4N2O2/c20-15-5-2-1-4-14(15)12-24-10-3-7-18(17(24)27)9-11-25(13-18)16(26)6-8-19(21,22)23/h1-2,4-5H,3,6-13H2
• InChIKey: RQVSTAYROPVRSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluorophenyl)methyl]-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluorophenyl)methyl]-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluorobenzyl)-2-(4,4,4-trifluorobutanoyl)-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): 2.5714138
• LogD (pH = 7.4): 2.571414
• Log P: 2.571414
• 摩尔折射率: 91.7124 cm^3
• 极化性: 34.2956 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 1.26
• LOG S: -3.99
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4