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

• ChemBase ID: 461068
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3nccc3C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CCn1nccc1C
• InChI: InChI=1S/C20H25N5O2/c1-15-7-10-22-25(15)11-8-19(26)23-12-16-5-6-18(14-23)24(20(16)27)13-17-4-2-3-9-21-17/h2-4,7,9-10,16,18H,5-6,8,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: XCFNBCRUNICCHQ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[3-(5-methylpyrazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 0.37
• LOG S: -0.9
• Polar Surface Area: 71.33 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.28395787
• LogD (pH = 7.4): 0.30178288
• Log P: 0.3020151
• Molar Refractivity: 111.9889 cm^3
• Polarizability: 38.825497 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5