(1R,3S)-7-(2-aminopyridine-4-carbonyl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 616795
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(C(=O)c1cc(ncc1)N)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccnc(c1)N)O
• InChI: InChI=1S/C16H23N3O4/c17-14-9-11(1-4-18-14)15(22)19-5-2-16(3-6-19)12(21)10-13(16)23-8-7-20/h1,4,9,12-13,20-21H,2-3,5-8,10H2,(H2,17,18)/t12-,13+/m1/s1
• InChIKey: MXBPKIXUGNSCHH-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(2-aminopyridine-4-carbonyl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-(2-aminopyridine-4-carbonyl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-(2-aminoisonicotinoyl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546913
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4656584
• LogD (pH = 7.4): -1.3458018
• Log P: -1.3440192
• Molar Refractivity: 85.7822 cm^3
• Polarizability: 32.365623 Å^3
• Polar Surface Area: 108.91 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: -1.57
• LOG S: -1.51
• Polar Surface Area: 108.91 Å^2
• Rotatable Bonds: 4