(1S,5R)-6-(pyridin-2-ylmethyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 328143
• Molecular Formular: C19H19N7O2
• Molecular Mass: 377.39986
• Monoisotopic Mass: 377.16002288
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1nc2n(n1)cccn2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C19H19N7O2/c27-17-13-5-6-15(25(17)11-14-4-1-2-7-20-14)12-24(10-13)18(28)16-22-19-21-8-3-9-26(19)23-16/h1-4,7-9,13,15H,5-6,10-12H2/t13-,15+/m0/s1
• InChIKey: DHSPBQITGQALBC-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(pyridin-2-ylmethyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(pyridin-2-ylmethyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-pyridinylmethyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.74106073
• LogD (pH = 7.4): 0.7586078
• Log P: 0.75883645
• Molar Refractivity: 111.6158 cm^3
• Polarizability: 37.609592 Å^3
• Polar Surface Area: 96.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.34
• LOG S: -0.82
• Polar Surface Area: 96.59 Å^2
• Rotatable Bonds: 3