5-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 382866
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OC)O)CC2)c(=O)[nH]cnc1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cnc[nH]c1=O)O
• InChI: InChI=1S/C14H19N3O4/c1-21-11-6-10(18)14(11)2-4-17(5-3-14)13(20)9-7-15-8-16-12(9)19/h7-8,10-11,18H,2-6H2,1H3,(H,15,16,19)/t10-,11+/m1/s1
• InChIKey: FXRFMPLIZOQPIS-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-3H-pyrimidin-4-one
• Synonyms: 5-{[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]carbonyl}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8032339
• LogD (pH = 7.4): -1.8098661
• Log P: -1.8031446
• Molar Refractivity: 74.2522 cm^3
• Polarizability: 28.648653 Å^3
• Polar Surface Area: 91.23 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: -2.5
• LOG S: -0.51
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 2