4,4,4-trifluoro-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}butanamide

• ChemBase编号: 326517
• 分子式: C22H31F3N2O2
• 平均质量: 412.4889496
• 单一同位素质量: 412.2337629
• SMILES: C(F)(F)(F)CCC(=O)NCC1OC2(CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(CCC(F)(F)F)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C22H31F3N2O2/c23-22(24,25)11-9-20(28)26-17-19-8-10-21(29-19)12-15-27(16-13-21)14-4-7-18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-17H2,(H,26,28)
• InChIKey: FDCSGDYOAWGSFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}butanamide
• 别名: 4,4,4-trifluoro-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.198683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.052891906
• LogD (pH = 7.4): 1.1519445
• Log P: 3.3555207
• 摩尔折射率: 106.9378 cm^3
• 极化性: 40.865524 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -5.85
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8