N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2,4-dimethoxybenzamide

• ChemBase编号: 336000
• 分子式: C25H29FN2O5
• 平均质量: 456.5065632
• 单一同位素质量: 456.20605026
• SMILES: c1(C(=O)NCC2OC3(CCN(C(=O)c4ccc(cc4)F)CC3)CC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C25H29FN2O5/c1-31-19-7-8-21(22(15-19)32-2)23(29)27-16-20-9-10-25(33-20)11-13-28(14-12-25)24(30)17-3-5-18(26)6-4-17/h3-8,15,20H,9-14,16H2,1-2H3,(H,27,29)
• InChIKey: UBMYZSNKOPJGSW-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}-2,4-dimethoxybenzamide
• IUPAC传统名: N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2,4-dimethoxybenzamide
• 别名: N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2,4-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.212041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.325154
• LogD (pH = 7.4): 2.325154
• Log P: 2.3251543
• 摩尔折射率: 121.713 cm^3
• 极化性: 46.157047 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -6.34
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4