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

• ChemBase编号: 321863
• 分子式: C25H29FN2O4
• 平均质量: 440.5071632
• 单一同位素质量: 440.21113564
• SMILES: C12(C(C1)C(=O)NCCc1cc(OC)ccc1)CCN(C(=O)c1cc(c(cc1)OC)F)CC2
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C25H29FN2O4/c1-31-19-5-3-4-17(14-19)8-11-27-23(29)20-16-25(20)9-12-28(13-10-25)24(30)18-6-7-22(32-2)21(26)15-18/h3-7,14-15,20H,8-13,16H2,1-2H3,(H,27,29)
• InChIKey: OQIOSWQDWDGJAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.997212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.724916
• LogD (pH = 7.4): 2.7249165
• Log P: 2.7249165
• 摩尔折射率: 119.7625 cm^3
• 极化性: 45.642437 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -5.38
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5