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

• ChemBase编号: 771257
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)C2CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H25FN2O2/c21-17-7-5-15(6-8-17)13-22-11-2-9-20(19(22)25)10-12-23(14-20)18(24)16-3-1-4-16/h5-8,16H,1-4,9-14H2
• InChIKey: WBYPHXBRTPFTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutanecarbonyl-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclobutanecarbonyl-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclobutylcarbonyl)-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): 2.4605122
• LogD (pH = 7.4): 2.4605129
• Log P: 2.4605129
• 摩尔折射率: 93.7014 cm^3
• 极化性: 36.01319 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: 1.7
• LOG S: -3.32
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3