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

• ChemBase ID: 858733
• Molecular Formular: C16H23N3O5
• Molecular Mass: 337.37092
• Monoisotopic Mass: 337.16377085
• SMILES: c1(c(=O)[nH]cnc1)CC(=O)N1CCC2([C@@H](C[C@@H]2OCCO)O)CC1
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1cnc[nH]c1=O)O
• InChI: InChI=1S/C16H23N3O5/c20-5-6-24-13-8-12(21)16(13)1-3-19(4-2-16)14(22)7-11-9-17-10-18-15(11)23/h9-10,12-13,20-21H,1-8H2,(H,17,18,23)/t12-,13+/m1/s1
• InChIKey: ZMTQAKNGXMVSKE-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.377994
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5607092
• LogD (pH = 7.4): -2.564637
• Log P: -2.5606122
• Molar Refractivity: 85.0937 cm^3
• Polarizability: 32.97312 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.24
• LOG S: -1.06
• Polar Surface Area: 115.75 Å^2
• Rotatable Bonds: 5