2-{9-[2-(2-chloro-4-fluorophenyl)acetyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase编号: 425468
• 分子式: C19H22ClFN2O4
• 平均质量: 396.8403832
• 单一同位素质量: 396.12521309
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1c(cc(cc1)F)Cl)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)C(=O)Cc2ccc(cc2Cl)F)CCC1=O
• InChI: InChI=1S/C19H22ClFN2O4/c20-15-10-14(21)2-1-13(15)9-17(25)22-7-5-19(6-8-22)4-3-16(24)23(12-19)11-18(26)27/h1-2,10H,3-9,11-12H2,(H,26,27)
• InChIKey: AHSGQLVYSMZWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[2-(2-chloro-4-fluorophenyl)acetyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC传统名: {9-[2-(2-chloro-4-fluorophenyl)acetyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• 别名: {9-[(2-chloro-4-fluorophenyl)acetyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8032153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33841932
• LogD (pH = 7.4): -1.900229
• Log P: 1.3606769
• 摩尔折射率: 97.2491 cm^3
• 极化性: 37.445194 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.36
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4