(4aS,8aR)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-decahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione

• ChemBase ID: 190280
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: N1([C@H]2N(C(=O)N(C([C@H]2C(N(C1=O)C)c1cc(c(cc1)O)OC)C)C)C)C
• Canonical SMILES: COc1cc(ccc1O)C1N(C)C(=O)N([C@@H]2[C@H]1C(C)N(C)C(=O)N2C)C
• InChI: InChI=1S/C18H26N4O4/c1-10-14-15(11-7-8-12(23)13(9-11)26-6)20(3)18(25)22(5)16(14)21(4)17(24)19(10)2/h7-10,14-16,23H,1-6H3/t10?,14-,15?,16+/m0/s1
• InChIKey: DBLJYIVEHBFBMD-KLQMRPPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-decahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione
• IUPAC Traditional name: (4aS,8aR)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-tetrahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione

Database IDs

• PubChem SID: 164246190
• PubChem CID: 16397484

CALCULATED PROPERTIES

• Acid pKa: 9.924234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85784966
• LogD (pH = 7.4): 0.85657465
• Log P: 0.857866
• Molar Refractivity: 95.9925 cm^3
• Polarizability: 36.996902 Å^3
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds