5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 323351
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CCC2([C@@H](C[C@@H]2O)O)CC1
• Canonical SMILES: CC(c1ncc(c(=O)[nH]1)C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O)C
• InChI: InChI=1S/C16H23N3O4/c1-9(2)13-17-8-10(14(22)18-13)15(23)19-5-3-16(4-6-19)11(20)7-12(16)21/h8-9,11-12,20-21H,3-7H2,1-2H3,(H,17,18,22)/t11-,12+
• InChIKey: UYKFPDVIOWYJDG-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-isopropyl-3H-pyrimidin-4-one
• Synonyms: 5-{[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-2-isopropyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.952296
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1541882
• LogD (pH = 7.4): -1.164672
• Log P: -1.1540502
• Molar Refractivity: 83.1929 cm^3
• Polarizability: 32.234253 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.5
• LOG S: -1.57
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 2