6-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 678887
• Molecular Formular: C16H26N4O4
• Molecular Mass: 338.40204
• Monoisotopic Mass: 338.19540533
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C16H26N4O4/c1-5-17(2)7-11-8-20(9-12(11)10-21)15(23)13-6-14(22)19(4)16(24)18(13)3/h6,11-12,21H,5,7-10H2,1-4H3/t11-,12-/m1/s1
• InChIKey: PNYWXOMENFSUOM-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-{[(3R*,4R*)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.1085835
• LogD (pH = 7.4): -3.8073707
• Log P: -1.728849
• Molar Refractivity: 91.303 cm^3
• Polarizability: 34.345055 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.01
• LOG S: -2.12
• Polar Surface Area: 87.78 Å^2
• Rotatable Bonds: 5