(1R,3S)-3-(2-hydroxyethoxy)-7-(3-methyl-1H-pyrazole-5-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 547437
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OCCO)O)CC2)[nH]nc(c1)C
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1[nH]nc(c1)C)O
• InChI: InChI=1S/C15H23N3O4/c1-10-8-11(17-16-10)14(21)18-4-2-15(3-5-18)12(20)9-13(15)22-7-6-19/h8,12-13,19-20H,2-7,9H2,1H3,(H,16,17)/t12-,13+/m1/s1
• InChIKey: HLPUEVQJXFWOSG-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-hydroxyethoxy)-7-(3-methyl-1H-pyrazole-5-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-hydroxyethoxy)-7-(5-methyl-2H-pyrazole-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-hydroxyethoxy)-7-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.847736
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5365067
• LogD (pH = 7.4): -1.5378335
• Log P: -1.5363231
• Molar Refractivity: 81.0816 cm^3
• Polarizability: 30.724463 Å^3
• Polar Surface Area: 98.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.15
• LOG S: -0.93
• Polar Surface Area: 98.68 Å^2
• Rotatable Bonds: 4