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

• ChemBase编号: 498179
• 分子式: C20H27FN2O
• 平均质量: 330.4395832
• 单一同位素质量: 330.21074171
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)C1CCCC1
• InChI: InChI=1S/C20H27FN2O/c21-17-8-6-16(7-9-17)14-22-12-3-10-20(19(22)24)11-13-23(15-20)18-4-1-2-5-18/h6-9,18H,1-5,10-15H2
• InChIKey: BKGWYJLCZKKDNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclopentyl-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-cyclopentyl-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): -0.12874366
• LogD (pH = 7.4): 0.27844286
• Log P: 3.3639555
• 摩尔折射率: 93.8432 cm^3
• 极化性: 36.305454 Å^3
• 极化表面积: 23.55 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: 3.22
• LOG S: -3.29
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3