(1S,5R)-3-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 727896
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C17H21N5O3S/c1-20-11-16(19-12-20)26(24,25)21-8-13-5-6-15(10-21)22(17(13)23)9-14-4-2-3-7-18-14/h2-4,7,11-13,15H,5-6,8-10H2,1H3/t13-,15+/m0/s1
• InChIKey: KRMPYXGWBGZJSK-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(1-methylimidazol-4-ylsulfonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.053822838
• LogD (pH = 7.4): 0.07199795
• Log P: 0.07223462
• Molar Refractivity: 95.6525 cm^3
• Polarizability: 37.442932 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.88
• LOG S: -1.2
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 3