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

• ChemBase ID: 790853
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: N1(C(=O)c2cnc(cc2)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)c1ccc(nc1)N
• InChI: InChI=1S/C16H22N4O3/c1-23-7-6-20-13-4-2-12(16(20)22)9-19(10-13)15(21)11-3-5-14(17)18-8-11/h3,5,8,12-13H,2,4,6-7,9-10H2,1H3,(H2,17,18)/t12-,13+/m0/s1
• InChIKey: SSFLRFOOMPXNJU-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(6-amino-3-pyridinyl)carbonyl]-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): -0.65486556
• LogD (pH = 7.4): -0.47314703
• Log P: -0.47020838
• Molar Refractivity: 86.375 cm^3
• Polarizability: 32.319073 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: -0.59
• LOG S: -2.33
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4