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

• ChemBase编号: 782825
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)C2CCCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)C(=O)C1CCCC1
• InChI: InChI=1S/C21H27FN2O2/c22-18-8-6-16(7-9-18)14-23-12-3-10-21(20(23)26)11-13-24(15-21)19(25)17-4-1-2-5-17/h6-9,17H,1-5,10-15H2
• InChIKey: UHHHCAFWZLBLLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentanecarbonyl-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclopentanecarbonyl-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopentylcarbonyl)-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): 2.9050806
• LogD (pH = 7.4): 2.9050815
• Log P: 2.9050815
• 摩尔折射率: 98.3024 cm^3
• 极化性: 37.84911 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: -3.73
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3