2-cyclohexyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 769068
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(CC1)C1CCCCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C1CCCCC1)F
• InChI: InChI=1S/C22H31FN2O2/c1-27-19-8-9-20(23)17(14-19)15-24-12-5-10-22(21(24)26)11-13-25(16-22)18-6-3-2-4-7-18/h8-9,14,18H,2-7,10-13,15-16H2,1H3
• InChIKey: BSBKEJLKHBDAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclohexyl-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-cyclohexyl-7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15559885
• LogD (pH = 7.4): 0.4779412
• Log P: 3.650853
• 摩尔折射率: 104.9074 cm^3
• 极化性: 40.669537 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.06
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3