2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase ID: 569004
• Molecular Formular: C19H22F2N2O4
• Molecular Mass: 380.3857864
• Monoisotopic Mass: 380.15476363
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)F)F)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)c2ccc(c(c2)F)F)CCC1=O)C
• InChI: InChI=1S/C19H22F2N2O4/c1-12(18(26)27)23-11-19(5-4-16(23)24)6-8-22(9-7-19)17(25)13-2-3-14(20)15(21)10-13/h2-3,10,12H,4-9,11H2,1H3,(H,26,27)
• InChIKey: XBYSJGJOAWWMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC Traditional name: 2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• Synonyms: 2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7878444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22601773
• LogD (pH = 7.4): -1.7799962
• Log P: 1.487933
• Molar Refractivity: 93.1032 cm^3
• Polarizability: 35.0713 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.83
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3