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

• ChemBase编号: 558293
• 分子式: C20H29FN2O
• 平均质量: 332.4554632
• 单一同位素质量: 332.22639178
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(CC(C)(C)C)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)CC(C)(C)C
• InChI: InChI=1S/C20H29FN2O/c1-19(2,3)14-22-12-10-20(15-22)9-4-11-23(18(20)24)13-16-5-7-17(21)8-6-16/h5-8H,4,9-15H2,1-3H3
• InChIKey: DHRWDJAREMGILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2,2-dimethylpropyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2,2-dimethylpropyl)-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): 0.14551596
• LogD (pH = 7.4): 0.7162503
• Log P: 3.6315577
• 摩尔折射率: 95.5723 cm^3
• 极化性: 37.032696 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4