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

• ChemBase ID: 657500
• Molecular Formular: C18H20ClFN2O2
• Molecular Mass: 350.8150032
• Monoisotopic Mass: 350.11973379
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(cc(cc3)Cl)F)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C18H20ClFN2O2/c19-13-4-6-15(16(20)7-13)18(24)21-9-12-3-5-14(10-21)22(17(12)23)8-11-1-2-11/h4,6-7,11-12,14H,1-3,5,8-10H2/t12-,14+/m0/s1
• InChIKey: NPNMDTQKSYVOOU-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5562313
• LogD (pH = 7.4): 2.556232
• Log P: 2.556232
• Molar Refractivity: 89.4377 cm^3
• Polarizability: 34.068035 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.0
• LOG S: -2.61
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3