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

• ChemBase编号: 374852
• 分子式: C18H22ClFN2O3
• 平均质量: 368.8302832
• 单一同位素质量: 368.13029847
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)F)Cl)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)Cc2ccc(c(c2)Cl)F)CCC1=O
• InChI: InChI=1S/C18H22ClFN2O3/c19-14-9-13(1-2-15(14)20)10-21-7-5-18(6-8-21)4-3-16(23)22(12-18)11-17(24)25/h1-2,9H,3-8,10-12H2,(H,24,25)
• InChIKey: RFCKBEWYJMCFGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7548783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68911415
• LogD (pH = 7.4): -0.829913
• Log P: -0.6898465
• 摩尔折射率: 92.8686 cm^3
• 极化性: 35.867733 Å^3
• 极化表面积: 60.85 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: 2.35
• LOG S: -3.9
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4