1,3-dimethyl-6-({4-oxo-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-1'-yl}carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 405970
• Molecular Formular: C19H19N3O5
• Molecular Mass: 369.37126
• Monoisotopic Mass: 369.13247072
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: O=C1CC2(CCN(C2)C(=O)c2cc(=O)n(c(=O)n2C)C)Oc2c1cccc2
• InChI: InChI=1S/C19H19N3O5/c1-20-13(9-16(24)21(2)18(20)26)17(25)22-8-7-19(11-22)10-14(23)12-5-3-4-6-15(12)27-19/h3-6,9H,7-8,10-11H2,1-2H3
• InChIKey: NJTFIJDOPMNKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-6-({4-oxo-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-1'-yl}carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-6-({4-oxo-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-1'-yl}carbonyl)pyrimidine-2,4-dione
• Synonyms: 1,3-dimethyl-6-[(4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-pyrrolidin]-1'-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.526974
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.12789373
• LogD (pH = 7.4): -0.12789372
• Log P: -0.12789339
• Molar Refractivity: 96.2351 cm^3
• Polarizability: 36.28982 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.35
• LOG S: -3.05
• Polar Surface Area: 90.61 Å^2
• Rotatable Bonds: 1