5-{2-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 511531
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC2([C@](C[C@H]2O)(OC)C)CC1
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)Cc1cnc([nH]c1=O)C)O
• InChI: InChI=1S/C17H25N3O4/c1-11-18-10-12(15(23)19-11)8-14(22)20-6-4-17(5-7-20)13(21)9-16(17,2)24-3/h10,13,21H,4-9H2,1-3H3,(H,18,19,23)/t13-,16+/m1/s1
• InChIKey: CYVYAQHTDVGSNE-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{2-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-{2-[(1S*,3R*)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]non-7-yl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.235145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5413246
• LogD (pH = 7.4): -1.546814
• Log P: -1.5412349
• Molar Refractivity: 87.9301 cm^3
• Polarizability: 34.133617 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.38
• LOG S: -2.63
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 3