(1S,5R)-6-benzyl-3-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 571528
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCn3ncnc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)CCCn1ncnc1
• InChI: InChI=1S/C20H25N5O2/c26-19(7-4-10-24-15-21-14-22-24)23-12-17-8-9-18(13-23)25(20(17)27)11-16-5-2-1-3-6-16/h1-3,5-6,14-15,17-18H,4,7-13H2/t17-,18+/m0/s1
• InChIKey: MMXUKDNOCURWJK-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-benzyl-3-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84055036
• LogD (pH = 7.4): 0.8407928
• Log P: 0.8407959
• Molar Refractivity: 113.4474 cm^3
• Polarizability: 38.91899 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.59
• LOG S: -2.38
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6