(1S,5R)-3-(4-chloro-2-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 588336
• Molecular Formular: C18H23ClN2O3
• Molecular Mass: 350.83982
• Monoisotopic Mass: 350.13972029
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)OC)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1OC)Cl
• InChI: InChI=1S/C18H23ClN2O3/c1-3-8-21-14-6-4-12(17(21)22)10-20(11-14)18(23)15-7-5-13(19)9-16(15)24-2/h5,7,9,12,14H,3-4,6,8,10-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: CVZIQLLHXZSCHH-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(4-chloro-2-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(4-chloro-2-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(4-chloro-2-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3546114
• LogD (pH = 7.4): 2.3546116
• Log P: 2.3546116
• Molar Refractivity: 93.0151 cm^3
• Polarizability: 35.762547 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: 2.48
• LOG S: -3.88
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4