N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 320151
• 分子式: C22H27FN2O2S
• 平均质量: 402.5253832
• 单一同位素质量: 402.17772733
• SMILES: N1(Cc2c(F)cccc2)CCC2(OC(CNC(=O)Cc3cscc3)CC2)CC1
• Canonical SMILES: O=C(Cc1ccsc1)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C22H27FN2O2S/c23-20-4-2-1-3-18(20)15-25-10-8-22(9-11-25)7-5-19(27-22)14-24-21(26)13-17-6-12-28-16-17/h1-4,6,12,16,19H,5,7-11,13-15H2,(H,24,26)
• InChIKey: JMBYWMXXZOBRTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(thiophen-3-yl)acetamide
• 别名: N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.352582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21301486
• LogD (pH = 7.4): 1.9723501
• Log P: 3.0445085
• 摩尔折射率: 109.6147 cm^3
• 极化性: 42.30457 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.23
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6