(1S,5R)-6-[(4-chloro-2-fluorophenyl)methyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 576776
• Molecular Formular: C20H25ClFN3O
• Molecular Mass: 377.8834032
• Monoisotopic Mass: 377.16701834
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3c(cc(cc3)Cl)F)C[C@H](C1)CC2
• Canonical SMILES: Clc1ccc(c(c1)F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H25ClFN3O/c1-13-19(14(2)26-23-13)12-24-8-15-3-6-18(11-24)25(9-15)10-16-4-5-17(21)7-20(16)22/h4-5,7,15,18H,3,6,8-12H2,1-2H3/t15-,18+/m0/s1
• InChIKey: VEBFXZICWVXGJJ-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(4-chloro-2-fluorophenyl)methyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(4-chloro-2-fluorophenyl)methyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(4-chloro-2-fluorobenzyl)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.42791688
• LogD (pH = 7.4): 2.1384764
• Log P: 3.498545
• Molar Refractivity: 103.2892 cm^3
• Polarizability: 39.13736 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -3.13
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4