methyl 4-(2-{[(2-fluorophenyl)formamido]methyl}-1-oxa-8-azaspiro[4.5]decane-8-carbonyl)benzoate

• ChemBase编号: 355618
• 分子式: C25H27FN2O5
• 平均质量: 454.4906832
• 单一同位素质量: 454.19040019
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)c3c(F)cccc3)CC2)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C25H27FN2O5/c1-32-24(31)18-8-6-17(7-9-18)23(30)28-14-12-25(13-15-28)11-10-19(33-25)16-27-22(29)20-4-2-3-5-21(20)26/h2-9,19H,10-16H2,1H3,(H,27,29)
• InChIKey: SHWDEAHZZWRZHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-{[(2-fluorophenyl)formamido]methyl}-1-oxa-8-azaspiro[4.5]decane-8-carbonyl)benzoate
• IUPAC传统名: methyl 4-(2-{[(2-fluorophenyl)formamido]methyl}-1-oxa-8-azaspiro[4.5]decane-8-carbonyl)benzoate
• 别名: methyl 4-[(2-{[(2-fluorobenzoyl)amino]methyl}-1-oxa-8-azaspiro[4.5]dec-8-yl)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 13.230887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6439736
• LogD (pH = 7.4): 2.643973
• Log P: 2.6439738
• 摩尔折射率: 120.8119 cm^3
• 极化性: 45.55027 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -7.19
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5