2-cyclopropyl-8-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 583440
• 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(cc(C(F)(F)F)cc1)F)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C20H24F4N2O/c21-17-10-15(20(22,23)24)3-2-14(17)11-25-9-1-7-19(12-25)8-6-18(27)26(13-19)16-4-5-16/h2-3,10,16H,1,4-9,11-13H2
• InChIKey: QKTBLFVYAAHFGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[2-fluoro-4-(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): 1.1362184
• LogD (pH = 7.4): 2.8733637
• Log P: 3.4412084
• 摩尔折射率: 95.0101 cm^3
• 极化性: 35.58914 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: 2.91
• LOG S: -4.49
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4