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

• ChemBase ID: 485445
• Molecular Formular: C20H25ClN2O3
• Molecular Mass: 376.8771
• Monoisotopic Mass: 376.15537035
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3cc(c(cc3)O)Cl)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C20H25ClN2O3/c1-13(2)7-8-23-16-5-4-15(20(23)26)11-22(12-16)19(25)10-14-3-6-18(24)17(21)9-14/h3,6-7,9,15-16,24H,4-5,8,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: WXWOYMAJGPPQQW-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(3-chloro-4-hydroxyphenyl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9332547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.669211
• LogD (pH = 7.4): 2.5601034
• Log P: 2.6707988
• Molar Refractivity: 102.4298 cm^3
• Polarizability: 39.335583 Å^3
• Polar Surface Area: 60.85 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: 2.92
• LOG S: -3.86
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4