7-[(3-methoxyphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 491635
• 分子式: C20H27F3N2O2
• 平均质量: 384.4357896
• 单一同位素质量: 384.20246277
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(CC1)CCCC(F)(F)F
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)CCCC(F)(F)F
• InChI: InChI=1S/C20H27F3N2O2/c1-27-17-6-2-5-16(13-17)14-25-11-3-7-19(18(25)26)9-12-24(15-19)10-4-8-20(21,22)23/h2,5-6,13H,3-4,7-12,14-15H2,1H3
• InChIKey: LOWFEPWHJACTRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxybenzyl)-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15991762
• LogD (pH = 7.4): 1.1320788
• Log P: 3.222941
• 摩尔折射率: 98.3337 cm^3
• 极化性: 37.266853 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: 2.61
• LOG S: -3.27
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5