6-[(3,5-difluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 476756
• 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(Cc1cc(cc(c1)F)F)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C24H28F2N2O2/c1-30-22-5-3-2-4-18(22)6-9-27-23(29)21-15-24(21)7-10-28(11-8-24)16-17-12-19(25)14-20(26)13-17/h2-5,12-14,21H,6-11,15-16H2,1H3,(H,27,29)
• InChIKey: KUBJHSWSOUNDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,5-difluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(3,5-difluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3,5-difluorobenzyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.914681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6533101
• LogD (pH = 7.4): 3.3005269
• Log P: 3.668694
• 摩尔折射率: 113.1866 cm^3
• 极化性: 43.294617 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: 3.38
• LOG S: -4.76
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6