7-[4-(3-chlorophenyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 326759
• Molecular Formular: C17H15ClN4O2
• Molecular Mass: 342.7796
• Monoisotopic Mass: 342.08835342
• SMILES: C12(C(=O)NC(=O)C1)CN(c1nc(c3cc(Cl)ccc3)ccn1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1nccc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H15ClN4O2/c18-12-3-1-2-11(8-12)13-4-6-19-16(20-13)22-7-5-17(10-22)9-14(23)21-15(17)24/h1-4,6,8H,5,7,9-10H2,(H,21,23,24)
• InChIKey: FPZBPPLUIIGELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(3-chlorophenyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[4-(3-chlorophenyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[4-(3-chlorophenyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.11026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.337201
• LogD (pH = 7.4): 2.3425722
• Log P: 2.3434877
• Molar Refractivity: 89.8046 cm^3
• Polarizability: 35.219227 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -3.8
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2