5-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 569249
• Molecular Formular: C16H25N3O4
• Molecular Mass: 323.3874
• Monoisotopic Mass: 323.1845063
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C16H25N3O4/c1-11-17-8-12(14(21)18-11)7-13(20)19-6-5-16(22,10-23-4)15(2,3)9-19/h8,22H,5-7,9-10H2,1-4H3,(H,17,18,21)/t16-/m1/s1
• InChIKey: ZQEOFDPWQRQHSE-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.235126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1823813
• LogD (pH = 7.4): -1.1878487
• Log P: -1.1822691
• Molar Refractivity: 85.0055 cm^3
• Polarizability: 33.017433 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.19
• LOG S: -2.71
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 4