(1R,3S)-3-ethoxy-7-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 346633
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1(c2cc(C(=O)N3CCC4([C@@H](C[C@@H]4OCC)O)CC3)ccn2)cnnc1
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccnc(c1)n1cnnc1)O
• InChI: InChI=1S/C18H23N5O3/c1-2-26-15-10-14(24)18(15)4-7-22(8-5-18)17(25)13-3-6-19-16(9-13)23-11-20-21-12-23/h3,6,9,11-12,14-15,24H,2,4-5,7-8,10H2,1H3/t14-,15+/m1/s1
• InChIKey: VUKRDYRGSCBVNZ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-ethoxy-7-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-ethoxy-7-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-ethoxy-7-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681759
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.665783
• LogD (pH = 7.4): -0.66547436
• Log P: -0.6654704
• Molar Refractivity: 107.7027 cm^3
• Polarizability: 36.134583 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.41
• LOG S: -1.91
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4