2-fluoro-N-({8-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide

• ChemBase编号: 346825
• 分子式: C28H29FN2O5
• 平均质量: 492.5386632
• 单一同位素质量: 492.20605026
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)N1CCC2(OC(CNC(=O)c3c(F)cccc3)CC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C28H29FN2O5/c1-18-6-7-21-19(16-26(33)35-24(21)14-18)15-25(32)31-12-10-28(11-13-31)9-8-20(36-28)17-30-27(34)22-4-2-3-5-23(22)29/h2-7,14,16,20H,8-13,15,17H2,1H3,(H,30,34)
• InChIKey: KQJMCLJLKVTLBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-({8-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• IUPAC传统名: 2-fluoro-N-({8-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• 别名: 2-fluoro-N-({8-[(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)benzamide

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): 2.7301705
• LogD (pH = 7.4): 2.73017
• Log P: 2.7301705
• 摩尔折射率: 132.6106 cm^3
• 极化性: 50.295822 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -6.97
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5