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

• ChemBase编号: 792072
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1ccccc1F)C1CCCC1
• InChI: InChI=1S/C21H27FN2O2/c22-18-9-4-3-8-17(18)14-23-12-5-10-21(20(23)26)11-13-24(15-21)19(25)16-6-1-2-7-16/h3-4,8-9,16H,1-2,5-7,10-15H2
• InChIKey: MBHNNWYHVNEQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentanecarbonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclopentanecarbonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopentylcarbonyl)-7-(2-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): 2.9050806
• LogD (pH = 7.4): 2.9050815
• Log P: 2.9050815
• 摩尔折射率: 98.3024 cm^3
• 极化性: 37.848965 Å^3
• 极化表面积: 40.62 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: 2.26
• LOG S: -3.48
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3