2-cyclobutanecarbonyl-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 472586
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)C2CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F)C1CCC1
• InChI: InChI=1S/C20H24F2N2O2/c21-16-6-5-14(11-17(16)22)12-23-9-2-7-20(19(23)26)8-10-24(13-20)18(25)15-3-1-4-15/h5-6,11,15H,1-4,7-10,12-13H2
• InChIKey: VIQMQQXGPMEYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutanecarbonyl-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclobutanecarbonyl-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclobutylcarbonyl)-7-(3,4-difluorobenzyl)-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): 2.603214
• LogD (pH = 7.4): 2.6032147
• Log P: 2.6032147
• 摩尔折射率: 93.9178 cm^3
• 极化性: 35.735527 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: 1.78
• LOG S: -3.69
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3