N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3-methylthiophene-2-carboxamide

• ChemBase编号: 323941
• 分子式: C22H25FN2O3S
• 平均质量: 416.5089032
• 单一同位素质量: 416.15699189
• SMILES: c1(C(=O)NCC2OC3(CCN(C(=O)c4ccc(cc4)F)CC3)CC2)c(ccs1)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1sccc1C
• InChI: InChI=1S/C22H25FN2O3S/c1-15-7-13-29-19(15)20(26)24-14-18-6-8-22(28-18)9-11-25(12-10-22)21(27)16-2-4-17(23)5-3-16/h2-5,7,13,18H,6,8-12,14H2,1H3,(H,24,26)
• InChIKey: VOFIYPRIBGIGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-3-methylthiophene-2-carboxamide
• 别名: N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.763997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0667994
• LogD (pH = 7.4): 3.0667994
• Log P: 3.0667994
• 摩尔折射率: 110.7177 cm^3
• 极化性: 41.555424 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -6.8
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4