2-(3-methoxypropyl)-9-{[3-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 363385
• 分子式: C21H29F3N2O2
• 平均质量: 398.4623696
• 单一同位素质量: 398.21811284
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(C(F)(F)F)ccc1)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2cccc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C21H29F3N2O2/c1-28-13-3-10-26-16-20(7-6-19(26)27)8-11-25(12-9-20)15-17-4-2-5-18(14-17)21(22,23)24/h2,4-5,14H,3,6-13,15-16H2,1H3
• InChIKey: QWTMRGZKNFBURW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-{[3-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-{[3-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-[3-(trifluoromethyl)benzyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21722086
• LogD (pH = 7.4): 1.9820119
• Log P: 2.6900187
• 摩尔折射率: 103.6454 cm^3
• 极化性: 39.092117 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.45
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7