2-{8-[2-(3-chloro-5-fluorophenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase编号: 846921
• 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)Cc1cc(cc(c1)Cl)F)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)Cc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C17H18ClFN2O5/c18-12-5-11(6-13(19)8-12)7-14(22)20-3-1-17(2-4-20)10-21(9-15(23)24)16(25)26-17/h5-6,8H,1-4,7,9-10H2,(H,23,24)
• InChIKey: MKJUGQQABPDRKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[2-(3-chloro-5-fluorophenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC传统名: {8-[2-(3-chloro-5-fluorophenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• 别名: {8-[(3-chloro-5-fluorophenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5313005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86019707
• LogD (pH = 7.4): -2.2644315
• Log P: 1.1013689
• 摩尔折射率: 89.3535 cm^3
• 极化性: 34.562485 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: 1.69
• LOG S: -3.45
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4