(1S,5R)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 422363
• Molecular Formular: C18H25ClN4O2
• Molecular Mass: 364.8697
• Monoisotopic Mass: 364.16660374
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3ncc(c3)Cl)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCn1ncc(c1)Cl)C
• InChI: InChI=1S/C18H25ClN4O2/c1-13(2)5-8-23-16-4-3-14(18(23)25)10-21(12-16)17(24)6-7-22-11-15(19)9-20-22/h5,9,11,14,16H,3-4,6-8,10,12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: OGCBLGPHHZLTLV-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4794568
• LogD (pH = 7.4): 1.4794718
• Log P: 1.4794719
• Molar Refractivity: 108.8287 cm^3
• Polarizability: 37.417492 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -4.07
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5