2-(3-methoxypropyl)-8-[2-(2,3,4-trifluorophenyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 379286
• 分子式: C20H25F3N2O3
• 平均质量: 398.4193096
• 单一同位素质量: 398.18172733
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cc1c(c(c(cc1)F)F)F)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C20H25F3N2O3/c1-28-10-2-7-25-13-20(12-17(25)27)5-8-24(9-6-20)16(26)11-14-3-4-15(21)19(23)18(14)22/h3-4H,2,5-13H2,1H3
• InChIKey: FGZBNFPBPSABFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-[2-(2,3,4-trifluorophenyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-[2-(2,3,4-trifluorophenyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[(2,3,4-trifluorophenyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1324679
• LogD (pH = 7.4): 1.1324683
• Log P: 1.1324683
• 摩尔折射率: 98.1004 cm^3
• 极化性: 36.95898 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.51
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6