1-{3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 593343
• Molecular Formular: C17H27N3O4
• Molecular Mass: 337.41398
• Monoisotopic Mass: 337.20015636
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)CCn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C17H27N3O4/c1-12(2)10-13-11-20(9-6-17(13,3)24)15(22)5-8-19-7-4-14(21)18-16(19)23/h4,7,12-13,24H,5-6,8-11H2,1-3H3,(H,18,21,23)/t13-,17+/m0/s1
• InChIKey: IOXOQQYNNRFEBU-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.022116803
• LogD (pH = 7.4): -0.023954462
• Log P: -0.022093125
• Molar Refractivity: 89.7951 cm^3
• Polarizability: 34.64632 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.55
• LOG S: -2.13
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 5