N-{[8-(2,5-dimethoxybenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-fluorobenzamide

• ChemBase编号: 333349
• 分子式: C25H29FN2O5
• 平均质量: 456.5065632
• 单一同位素质量: 456.20605026
• SMILES: c1(C(=O)N2CCC3(OC(CNC(=O)c4c(F)cccc4)CC3)CC2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1F)OC
• InChI: InChI=1S/C25H29FN2O5/c1-31-17-7-8-22(32-2)20(15-17)24(30)28-13-11-25(12-14-28)10-9-18(33-25)16-27-23(29)19-5-3-4-6-21(19)26/h3-8,15,18H,9-14,16H2,1-2H3,(H,27,29)
• InChIKey: NYIZKUITUKCOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(2,5-dimethoxybenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-fluorobenzamide
• IUPAC传统名: N-{[8-(2,5-dimethoxybenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-fluorobenzamide
• 别名: N-{[8-(2,5-dimethoxybenzoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.230887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.325154
• LogD (pH = 7.4): 2.3251536
• Log P: 2.3251543
• 摩尔折射率: 121.713 cm^3
• 极化性: 46.158905 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: 2.12
• LOG S: -6.38
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4