6-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 778811
• Molecular Formular: C15H21N3O5
• Molecular Mass: 323.34434
• Monoisotopic Mass: 323.14812079
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC2([C@@H](C[C@@H]2OCC)O)CC1
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cc(=O)[nH]c(=O)[nH]1)O
• InChI: InChI=1S/C15H21N3O5/c1-2-23-11-8-10(19)15(11)3-5-18(6-4-15)13(21)9-7-12(20)17-14(22)16-9/h7,10-11,19H,2-6,8H2,1H3,(H2,16,17,20,22)/t10-,11+/m1/s1
• InChIKey: LGVPRMBKGJETHZ-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-{[(1S*,3R*)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813903
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7036705
• LogD (pH = 7.4): -1.7197012
• Log P: -1.7034615
• Molar Refractivity: 81.3419 cm^3
• Polarizability: 31.019918 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.3
• LOG S: -1.76
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 3