6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 748765
• Molecular Formular: C16H24N4O4
• Molecular Mass: 336.38616
• Monoisotopic Mass: 336.17975527
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(N2C[C@H](O[C@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H24N4O4/c1-10-8-20(9-11(2)24-10)12-3-5-19(6-4-12)15(22)13-7-14(21)18-16(23)17-13/h7,10-12H,3-6,8-9H2,1-2H3,(H2,17,18,21,23)/t10-,11+
• InChIKey: WNOGMQYPTFEFBT-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.88456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.460911
• LogD (pH = 7.4): -1.7079812
• Log P: -1.3392688
• Molar Refractivity: 88.2534 cm^3
• Polarizability: 33.70127 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.68
• LOG S: -2.38
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 2