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

• ChemBase ID: 512262
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(ncc3)NC)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-22-19-11-16(9-10-23-19)20(26)24-13-17-7-8-18(14-24)25(21(17)27)12-15-5-3-2-4-6-15/h2-6,9-11,17-18H,7-8,12-14H2,1H3,(H,22,23)/t17-,18+/m0/s1
• InChIKey: LENHXIQNEORJFX-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-[2-(methylamino)pyridine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-[2-(methylamino)pyridine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-benzyl-3-[2-(methylamino)isonicotinoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5144558
• LogD (pH = 7.4): 1.6017013
• Log P: 1.6029444
• Molar Refractivity: 105.4375 cm^3
• Polarizability: 39.32232 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -2.95
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4