7-{2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 689890
• Molecular Formular: C17H16FN5O2S
• Molecular Mass: 373.4046432
• Monoisotopic Mass: 373.100874
• SMILES: C12(C(=O)NC(=O)C1)CN(c1nc(nc(c1)Sc1ccc(F)cc1)N)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1nc(N)nc(c1)Sc1ccc(cc1)F
• InChI: InChI=1S/C17H16FN5O2S/c18-10-1-3-11(4-2-10)26-14-7-12(20-16(19)22-14)23-6-5-17(9-23)8-13(24)21-15(17)25/h1-4,7H,5-6,8-9H2,(H2,19,20,22)(H,21,24,25)
• InChIKey: MPUTUADBHNAPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-{2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-{2-amino-6-[(4-fluorophenyl)thio]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1103945
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3409956
• LogD (pH = 7.4): 2.3374271
• Log P: 2.3978078
• Molar Refractivity: 98.4635 cm^3
• Polarizability: 35.931316 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -3.31
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 3