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

• ChemBase编号: 613100
• 分子式: C27H31FN2O4
• 平均质量: 466.5444432
• 单一同位素质量: 466.2267857
• SMILES: C12(C(C1)C(=O)NCCc1cc(OC)ccc1)CCN(C(=O)CCC(=O)c1ccc(cc1)F)CC2
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C27H31FN2O4/c1-34-22-4-2-3-19(17-22)11-14-29-26(33)23-18-27(23)12-15-30(16-13-27)25(32)10-9-24(31)20-5-7-21(28)8-6-20/h2-8,17,23H,9-16,18H2,1H3,(H,29,33)
• InChIKey: FERAHMCWCDOTSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.925338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6075146
• LogD (pH = 7.4): 2.607515
• Log P: 2.607515
• 摩尔折射率: 127.3392 cm^3
• 极化性: 48.90838 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.32
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8