(1S,5R)-6-(cyclopropylmethyl)-3-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 626476
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CC1
• Canonical SMILES: O=C(c1nc2n(c1)c(C)ccc2)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H24N4O2/c1-13-3-2-4-18-21-17(12-23(13)18)20(26)22-10-15-7-8-16(11-22)24(19(15)25)9-14-5-6-14/h2-4,12,14-16H,5-11H2,1H3/t15-,16+/m0/s1
• InChIKey: JCXSVFMGINMUGJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclopropylmethyl)-3-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclopropylmethyl)-3-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1762104
• LogD (pH = 7.4): 1.1811373
• Log P: 1.1812005
• Molar Refractivity: 99.0726 cm^3
• Polarizability: 37.187904 Å^3
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.05
• LOG S: -2.67
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 3