2-{9-[(5-fluoro-2-methylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid

• ChemBase编号: 415762
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccc(c1)F)C)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)Cc2cc(F)ccc2C)CCC1=O)C
• InChI: InChI=1S/C20H27FN2O3/c1-14-3-4-17(21)11-16(14)12-22-9-7-20(8-10-22)6-5-18(24)23(13-20)15(2)19(25)26/h3-4,11,15H,5-10,12-13H2,1-2H3,(H,25,26)
• InChIKey: WSGBIPCREXUUOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(5-fluoro-2-methylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• IUPAC传统名: 2-{9-[(5-fluoro-2-methylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• 别名: 2-[9-(5-fluoro-2-methylbenzyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7605422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23266369
• LogD (pH = 7.4): -0.24524224
• Log P: -0.2287666
• 摩尔折射率: 97.5989 cm^3
• 极化性: 37.509132 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: 2.45
• LOG S: -3.94
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4