(1R,3S)-7-(6-aminopyridine-3-carbonyl)-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 457547
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)c1cnc(cc1)N)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc(nc1)N)O
• InChI: InChI=1S/C16H23N3O3/c1-2-22-13-9-12(20)16(13)5-7-19(8-6-16)15(21)11-3-4-14(17)18-10-11/h3-4,10,12-13,20H,2,5-9H2,1H3,(H2,17,18)/t12-,13+/m1/s1
• InChIKey: MJUMRGLUUIUWRS-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(6-aminopyridine-3-carbonyl)-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-(6-aminopyridine-3-carbonyl)-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-[(6-amino-3-pyridinyl)carbonyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681759
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48199707
• LogD (pH = 7.4): -0.30005243
• Log P: -0.2971092
• Molar Refractivity: 84.2385 cm^3
• Polarizability: 31.707449 Å^3
• Polar Surface Area: 88.68 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: -0.01
• LOG S: -2.73
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 3