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

• ChemBase编号: 477416
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(C(=O)CCC=C)CC1
• Canonical SMILES: C=CCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H24F2N2O2/c1-2-3-8-17(25)24-12-10-20(14-24)9-5-11-23(19(20)26)13-15-6-4-7-16(21)18(15)22/h2,4,6-7H,1,3,5,8-14H2
• InChIKey: MOEGDIHLXCKGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(pent-4-enoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(pent-4-enoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-(4-pentenoyl)-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): 2.6645346
• LogD (pH = 7.4): 2.664535
• Log P: 2.664535
• 摩尔折射率: 95.7906 cm^3
• 极化性: 36.19936 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.65
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5