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

• ChemBase ID: 773046
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H20N4O3/c1-19-14(8-15(22)20(2)17(19)24)16(23)21-9-12(13(18)10-21)11-6-4-3-5-7-11/h3-8,12-13H,9-10,18H2,1-2H3/t12-,13+/m1/s1
• InChIKey: RPXWLAVQZRFYFK-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2772853
• LogD (pH = 7.4): -1.9559785
• Log P: -0.37555727
• Molar Refractivity: 89.7114 cm^3
• Polarizability: 34.06233 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -2.04
• Polar Surface Area: 90.33 Å^2
• Rotatable Bonds: 2