3-fluoro-N-({8-[(2,4,6-trimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide

• ChemBase编号: 379580
• 分子式: C26H33FN2O5
• 平均质量: 472.5490232
• 单一同位素质量: 472.23735039
• SMILES: c1(c(cc(cc1OC)OC)OC)CN1CCC2(OC(CNC(=O)c3cc(F)ccc3)CC2)CC1
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCC2(CC1)CCC(O2)CNC(=O)c1cccc(c1)F)OC
• InChI: InChI=1S/C26H33FN2O5/c1-31-21-14-23(32-2)22(24(15-21)33-3)17-29-11-9-26(10-12-29)8-7-20(34-26)16-28-25(30)18-5-4-6-19(27)13-18/h4-6,13-15,20H,7-12,16-17H2,1-3H3,(H,28,30)
• InChIKey: OJTMBCSBGVXUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-({8-[(2,4,6-trimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• IUPAC传统名: 3-fluoro-N-({8-[(2,4,6-trimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• 别名: 3-fluoro-N-{[8-(2,4,6-trimethoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

Provided by Chembridge

• Log P: 3.65
• LOG S: -5.82
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 127.8471 cm^3
• 极化性: 49.17207 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.298283
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.52000314
• LogD (pH = 7.4): 2.2540107
• Log P: 2.8108873