1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4,4,4-trifluorobutan-1-one

• ChemBase编号: 398824
• 分子式: C19H23F5N2O
• 平均质量: 390.390736
• 单一同位素质量: 390.17305447
• SMILES: N1(C(=O)CCC(F)(F)F)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)CCC(F)(F)F
• InChI: InChI=1S/C19H23F5N2O/c20-15-3-2-14(10-16(15)21)11-25-8-1-5-18(12-25)7-9-26(13-18)17(27)4-6-19(22,23)24/h2-3,10H,1,4-9,11-13H2
• InChIKey: KPSDYODYCFRTSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4,4,4-trifluorobutan-1-one
• 别名: 7-(3,4-difluorobenzyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2361588
• LogD (pH = 7.4): 2.9058707
• Log P: 3.3099892
• 摩尔折射率: 92.0975 cm^3
• 极化性: 34.299557 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: 2.47
• LOG S: -4.04
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4