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

• ChemBase ID: 368410
• Molecular Formular: C20H25ClN2O3
• Molecular Mass: 376.8771
• Monoisotopic Mass: 376.15537035
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)OC)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C)Cl
• InChI: InChI=1S/C20H25ClN2O3/c1-13(2)8-9-23-16-6-4-14(19(23)24)11-22(12-16)20(25)17-10-15(21)5-7-18(17)26-3/h5,7-8,10,14,16H,4,6,9,11-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: NYOZVRMEJOBSFH-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.836527
• LogD (pH = 7.4): 2.8365276
• Log P: 2.8365276
• Molar Refractivity: 102.8607 cm^3
• Polarizability: 39.17391 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -4.72
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4