3-[8-(4-chloro-2-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]propanoic acid

• ChemBase编号: 672116
• 分子式: C17H18ClFN2O5
• 平均质量: 384.7866232
• 单一同位素质量: 384.08882759
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(cc(cc1)Cl)F)CC2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(cc1F)Cl
• InChI: InChI=1S/C17H18ClFN2O5/c18-11-1-2-12(13(19)9-11)15(24)20-7-4-17(5-8-20)10-21(16(25)26-17)6-3-14(22)23/h1-2,9H,3-8,10H2,(H,22,23)
• InChIKey: ZKQXFMVWEUSMJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[8-(4-chloro-2-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]propanoic acid
• IUPAC传统名: 3-[8-(4-chloro-2-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]propanoic acid
• 别名: 3-[8-(4-chloro-2-fluorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.215644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.054324348
• LogD (pH = 7.4): -1.6645355
• Log P: 1.3582163
• 摩尔折射率: 90.0015 cm^3
• 极化性: 34.37033 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.38
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4