2-[(3,4-difluorophenyl)methyl]-8-(3-fluoropropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 766532
• 分子式: C18H23F3N2O
• 平均质量: 340.3832296
• 单一同位素质量: 340.17624803
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCCF)Cc1cc(c(cc1)F)F
• Canonical SMILES: FCCCN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H23F3N2O/c19-6-1-7-22-8-4-18(5-9-22)11-17(24)23(13-18)12-14-2-3-15(20)16(21)10-14/h2-3,10H,1,4-9,11-13H2
• InChIKey: XUOSNLFGZIUOHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(3-fluoropropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(3-fluoropropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(3-fluoropropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.3652586
• LogD (pH = 7.4): 0.15606539
• Log P: 1.9009706
• 摩尔折射率: 87.0602 cm^3
• 极化性: 32.811424 Å^3
• 极化表面积: 23.55 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: 2.61
• LOG S: -3.91
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5