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

• ChemBase ID: 496839
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)Cn1c(=O)nccc1)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cn1cccnc1=O)O
• InChI: InChI=1S/C16H23N3O4/c1-2-23-13-10-12(20)16(13)4-8-18(9-5-16)14(21)11-19-7-3-6-17-15(19)22/h3,6-7,12-13,20H,2,4-5,8-11H2,1H3/t12-,13+/m1/s1
• InChIKey: RTZVVIPHMGQHOZ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.669839
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4205443
• LogD (pH = 7.4): -1.4205441
• Log P: -1.4205441
• Molar Refractivity: 84.1274 cm^3
• Polarizability: 32.303555 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.77
• LOG S: -2.2
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4