4-(4-fluorophenyl)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 395037
• 分子式: C27H33FN2O3
• 平均质量: 452.5609232
• 单一同位素质量: 452.24752115
• SMILES: N1(C(=O)CC(C)C)CCC2(OC(CNC(=O)c3ccc(c4ccc(cc4)F)cc3)CC2)CC1
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccc(cc1)c1ccc(cc1)F)C
• InChI: InChI=1S/C27H33FN2O3/c1-19(2)17-25(31)30-15-13-27(14-16-30)12-11-24(33-27)18-29-26(32)22-5-3-20(4-6-22)21-7-9-23(28)10-8-21/h3-10,19,24H,11-18H2,1-2H3,(H,29,32)
• InChIKey: OAHSJALGZOKBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 4'-fluoro-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.895536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.865671
• LogD (pH = 7.4): 3.8656712
• Log P: 3.8656714
• 摩尔折射率: 127.0288 cm^3
• 极化性: 49.974968 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -7.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5