6-[(2,3-difluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 467288
• 分子式: C24H28F2N2O2
• 平均质量: 414.4881264
• 单一同位素质量: 414.21188459
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1c(c(F)ccc1)F)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H28F2N2O2/c1-30-21-8-3-2-5-17(21)9-12-27-23(29)19-15-24(19)10-13-28(14-11-24)16-18-6-4-7-20(25)22(18)26/h2-8,19H,9-16H2,1H3,(H,27,29)
• InChIKey: SDWAQYPBSRLGDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2,3-difluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2,3-difluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,3-difluorobenzyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.648085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7968832
• LogD (pH = 7.4): 3.3795066
• Log P: 3.668694
• 摩尔折射率: 113.1866 cm^3
• 极化性: 43.292347 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.66
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6