2-(3-methoxypropyl)-8-{[4-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 707357
• 分子式: C20H27F3N2O2
• 平均质量: 384.4357896
• 单一同位素质量: 384.20246277
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1ccc(C(F)(F)F)cc1)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H27F3N2O2/c1-27-12-2-9-25-15-19(13-18(25)26)7-10-24(11-8-19)14-16-3-5-17(6-4-16)20(21,22)23/h3-6H,2,7-15H2,1H3
• InChIKey: GGSMCNNQCHVNQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-{[4-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-{[4-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-[4-(trifluoromethyl)benzyl]-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): -0.7732332
• LogD (pH = 7.4): 0.93488747
• Log P: 2.24545
• 摩尔折射率: 99.0444 cm^3
• 极化性: 37.266773 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: 2.52
• LOG S: -4.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7