(1S,5R)-6-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase ID: 471347
• Molecular Formular: C20H24ClFN4O
• Molecular Mass: 390.8821632
• Monoisotopic Mass: 390.16226731
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)nnn(c1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C20H24ClFN4O/c1-19(2)7-15-8-20(3,11-19)12-26(15)18(27)17-10-25(24-23-17)9-13-4-5-14(22)6-16(13)21/h4-6,10,15H,7-9,11-12H2,1-3H3/t15-,20-/m1/s1
• InChIKey: BPTJYORRLLSKCJ-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1S,5R)-6-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• Synonyms: (1S*,5R*)-6-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3865013
• LogD (pH = 7.4): 4.3865013
• Log P: 4.3865013
• Molar Refractivity: 114.027 cm^3
• Polarizability: 39.01074 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.08
• LOG S: -5.2
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3