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

• ChemBase编号: 318644
• 分子式: C24H29FN2O2S
• 平均质量: 428.5626632
• 单一同位素质量: 428.1933774
• SMILES: N1(Cc2c(F)cccc2)CCC2(OC(CNC(=O)CSc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(CSc1ccccc1)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C24H29FN2O2S/c25-22-9-5-4-6-19(22)17-27-14-12-24(13-15-27)11-10-20(29-24)16-26-23(28)18-30-21-7-2-1-3-8-21/h1-9,20H,10-18H2,(H,26,28)
• InChIKey: YAJLQWKRSWKABK-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-(phenylsulfanyl)acetamide
• IUPAC传统名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(phenylsulfanyl)acetamide
• 别名: N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.303507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58969116
• LogD (pH = 7.4): 2.3490264
• Log P: 3.4211848
• 摩尔折射率: 120.1924 cm^3
• 极化性: 46.6834 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.44
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7