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

• ChemBase ID: 450787
• Molecular Formular: C18H22Cl2N2O2
• Molecular Mass: 369.28548
• Monoisotopic Mass: 368.10583331
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3cc(c(cc3)Cl)Cl)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H22Cl2N2O2/c1-2-7-22-14-5-4-13(18(22)24)10-21(11-14)17(23)9-12-3-6-15(19)16(20)8-12/h3,6,8,13-14H,2,4-5,7,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: GUEXXIDJDYLQEG-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0964928
• LogD (pH = 7.4): 3.096493
• Log P: 3.096493
• Molar Refractivity: 95.4081 cm^3
• Polarizability: 37.19375 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.28
• LOG S: -4.69
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4