1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 723331
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CCC2([C@H](C[C@H]2O)O)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)[C@H](O)C[C@@H]2O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H27N3O3/c1-11-12(2)18-20(13(11)3)7-4-16(23)19-8-5-17(6-9-19)14(21)10-15(17)22/h14-15,21-22H,4-10H2,1-3H3/t14-,15+
• InChIKey: OLPCUQBZSRKQSF-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(trimethylpyrazol-1-yl)propan-1-one
• Synonyms: (1R*,3S*)-7-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5179729
• LogD (pH = 7.4): -0.5153108
• Log P: -0.51527673
• Molar Refractivity: 99.0953 cm^3
• Polarizability: 33.70585 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.65
• LOG S: -2.1
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3