2-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase ID: 553624
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C12([C@H](C[C@H]1O)O)CCN(c1cc(C(=O)NC(C)C)ccn1)CC2
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1CCC2(CC1)[C@H](O)C[C@@H]2O)C
• InChI: InChI=1S/C17H25N3O3/c1-11(2)19-16(23)12-3-6-18-15(9-12)20-7-4-17(5-8-20)13(21)10-14(17)22/h3,6,9,11,13-14,21-22H,4-5,7-8,10H2,1-2H3,(H,19,23)/t13-,14+
• InChIKey: AEUSNURJGRMRLU-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-N-isopropylpyridine-4-carboxamide
• Synonyms: 2-[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]-N-isopropylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.099688
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.12886679
• LogD (pH = 7.4): 0.18880859
• Log P: 0.18963309
• Molar Refractivity: 88.7376 cm^3
• Polarizability: 33.470387 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.97
• LOG S: -1.16
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3