2-cyclopropyl-8-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 387434
• 分子式: C20H24F4N2O
• 平均质量: 384.4109728
• 单一同位素质量: 384.18247628
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(C(F)(F)F)c(F)ccc1)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)Cc1cccc(c1C(F)(F)F)F
• InChI: InChI=1S/C20H24F4N2O/c21-16-4-1-3-14(18(16)20(22,23)24)11-25-10-2-8-19(12-25)9-7-17(27)26(13-19)15-5-6-15/h1,3-4,15H,2,5-13H2
• InChIKey: BIMWNFBGWAIDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[3-fluoro-2-(trifluoromethyl)benzyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4638145
• LogD (pH = 7.4): 3.0952265
• Log P: 3.4412084
• 摩尔折射率: 95.0101 cm^3
• 极化性: 35.5889 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.64
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4