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

• ChemBase ID: 692975
• Molecular Formular: C18H22Cl2N2O
• Molecular Mass: 353.28608
• Monoisotopic Mass: 352.11091869
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(ccc(c3)Cl)Cl)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Clc1ccc(c(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)Cl
• InChI: InChI=1S/C18H22Cl2N2O/c19-15-4-6-17(20)14(7-15)10-21-9-13-3-5-16(11-21)22(18(13)23)8-12-1-2-12/h4,6-7,12-13,16H,1-3,5,8-11H2/t13-,16+/m0/s1
• InChIKey: GNTXACFEVIHCEQ-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3395257
• LogD (pH = 7.4): 3.5630658
• Log P: 3.660979
• Molar Refractivity: 93.697 cm^3
• Polarizability: 36.71777 Å^3
• Polar Surface Area: 23.55 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: 3.59
• LOG S: -4.84
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4