(1S,5R)-3-(2-aminopyridine-4-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 467826
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: N1(C(=O)c2cc(ncc2)N)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C16H22N4O3/c1-23-7-6-20-13-3-2-12(16(20)22)9-19(10-13)15(21)11-4-5-18-14(17)8-11/h4-5,8,12-13H,2-3,6-7,9-10H2,1H3,(H2,17,18)/t12-,13+/m0/s1
• InChIKey: MNXRRIOWCSWUHG-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2-aminopyridine-4-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2-aminopyridine-4-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2-aminoisonicotinoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.59084713
• LogD (pH = 7.4): -0.47197413
• Log P: -0.47020838
• Molar Refractivity: 86.375 cm^3
• Polarizability: 32.319424 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.9
• LOG S: -2.06
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4