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

• ChemBase ID: 684187
• Molecular Formular: C19H23ClN2O3
• Molecular Mass: 362.85052
• Monoisotopic Mass: 362.13972029
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(ccc(c3)Cl)OC)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)Cl
• InChI: InChI=1S/C19H23ClN2O3/c1-25-17-7-5-14(20)8-16(17)19(24)21-10-13-4-6-15(11-21)22(18(13)23)9-12-2-3-12/h5,7-8,12-13,15H,2-4,6,9-11H2,1H3/t13-,15+/m0/s1
• InChIKey: QKQLIVAQFOYZAA-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.255858
• LogD (pH = 7.4): 2.2558587
• Log P: 2.2558587
• Molar Refractivity: 95.6845 cm^3
• Polarizability: 36.867607 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: 2.21
• LOG S: -3.73
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4