6-[(4-fluoro-3-methoxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 442281
• 分子式: C25H31FN2O3
• 平均质量: 426.5236432
• 单一同位素质量: 426.23187108
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1cc(c(cc1)F)OC)CC2
• Canonical SMILES: COc1cc(ccc1F)CN1CCC2(CC1)CC2C(=O)NCCc1ccccc1OC
• InChI: InChI=1S/C25H31FN2O3/c1-30-22-6-4-3-5-19(22)9-12-27-24(29)20-16-25(20)10-13-28(14-11-25)17-18-7-8-21(26)23(15-18)31-2/h3-8,15,20H,9-14,16-17H2,1-2H3,(H,27,29)
• InChIKey: FLQMIICJJLACFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-fluoro-3-methoxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(4-fluoro-3-methoxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(4-fluoro-3-methoxybenzyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5115185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0148557
• LogD (pH = 7.4): 2.7618225
• Log P: 3.3683207
• 摩尔折射率: 119.4334 cm^3
• 极化性: 46.142124 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.38
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6