8-({7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 471394
• Molecular Formular: C18H19ClN4O4
• Molecular Mass: 390.82086
• Monoisotopic Mass: 390.10948279
• SMILES: n12c(nc(cc1=O)CN1CCC3(C(C(=O)O)CC(=O)N3)CC1)ccc(c2)Cl
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1cc(=O)n2c(n1)ccc(c2)Cl)C(=O)O
• InChI: InChI=1S/C18H19ClN4O4/c19-11-1-2-14-20-12(7-16(25)23(14)9-11)10-22-5-3-18(4-6-22)13(17(26)27)8-15(24)21-18/h1-2,7,9,13H,3-6,8,10H2,(H,21,24)(H,26,27)
• InChIKey: MLDDSOIMWIJWOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-({7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8012557
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.214901
• LogD (pH = 7.4): -3.4166243
• Log P: -3.218045
• Molar Refractivity: 100.4313 cm^3
• Polarizability: 37.395256 Å^3
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.42
• LOG S: -3.0
• Polar Surface Area: 104.01 Å^2
• Rotatable Bonds: 3