6-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 637783
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=c1cc(C(=O)N2CC[C@]([C@@H](C2)C)(C)O)n(c(=O)n1C)C
• InChI: InChI=1S/C14H21N3O4/c1-9-8-17(6-5-14(9,2)21)12(19)10-7-11(18)16(4)13(20)15(10)3/h7,9,21H,5-6,8H2,1-4H3/t9-,14+/m1/s1
• InChIKey: OJWVKLVXEQJJMX-OTYXRUKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-{[(3R*,4S*)-4-hydroxy-3,4-dimethylpiperidin-1-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0619435
• LogD (pH = 7.4): -1.061943
• Log P: -1.061943
• Molar Refractivity: 77.4625 cm^3
• Polarizability: 29.159185 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -2.74
• Polar Surface Area: 84.54 Å^2
• Rotatable Bonds: 1