N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3,5-dimethoxybenzamide

• ChemBase编号: 314427
• 分子式: C25H31FN2O4
• 平均质量: 442.5230432
• 单一同位素质量: 442.2267857
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC1OC2(CCN(Cc3c(F)cccc3)CC2)CC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C25H31FN2O4/c1-30-21-13-19(14-22(15-21)31-2)24(29)27-16-20-7-8-25(32-20)9-11-28(12-10-25)17-18-5-3-4-6-23(18)26/h3-6,13-15,20H,7-12,16-17H2,1-2H3,(H,27,29)
• InChIKey: SEGRTPDOLDVHEL-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)-3,5-dimethoxybenzamide
• IUPAC传统名: N-({8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3,5-dimethoxybenzamide
• 别名: N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3,5-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.188231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13706489
• LogD (pH = 7.4): 1.8964002
• Log P: 2.9685585
• 摩尔折射率: 121.3839 cm^3
• 极化性: 46.63629 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.53
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5