4,4,4-trifluoro-1-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)butan-1-one

• ChemBase编号: 538535
• 分子式: C22H31F3N2O
• 平均质量: 396.4895496
• 单一同位素质量: 396.23884828
• SMILES: N1(C(=O)CCC(F)(F)F)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C)CCC(F)(F)F
• InChI: InChI=1S/C22H31F3N2O/c1-17(2)19-6-4-18(5-7-19)14-26-12-3-9-21(15-26)11-13-27(16-21)20(28)8-10-22(23,24)25/h4-7,17H,3,8-16H2,1-2H3
• InChIKey: VEMOFOQDDSIDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}butan-1-one
• 别名: 7-(4-isopropylbenzyl)-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): 1.1151726
• LogD (pH = 7.4): 2.7473245
• Log P: 4.2695947
• 摩尔折射率: 105.8555 cm^3
• 极化性: 40.125916 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.75
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4