1-(3-oxo-3-{spiro[azepane-4,2'-chromene]-1-yl}propyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 759996
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C21H23N3O4/c25-18-7-13-24(20(27)22-18)14-8-19(26)23-12-3-9-21(11-15-23)10-6-16-4-1-2-5-17(16)28-21/h1-2,4-7,10,13H,3,8-9,11-12,14-15H2,(H,22,25,27)
• InChIKey: XNLKHPQFDBMZLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-oxo-3-{spiro[azepane-4,2'-chromene]-1-yl}propyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-(3-oxo-3-{spiro[azepane-4,2'-chromene]-1-yl}propyl)-3H-pyrimidine-2,4-dione
• Synonyms: 1-[3-oxo-3-(1H-spiro[azepane-4,2'-chromen]-1-yl)propyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1782526
• LogD (pH = 7.4): 1.1764148
• Log P: 1.1782762
• Molar Refractivity: 104.6572 cm^3
• Polarizability: 39.683388 Å^3
• Polar Surface Area: 78.95 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: 1.25
• LOG S: -3.05
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 3