(1S,4S)-2-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 695299
• Molecular Formular: C16H17ClN4O
• Molecular Mass: 316.78538
• Monoisotopic Mass: 316.10908886
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)nnn(c1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C16H17ClN4O/c17-13-3-1-2-11(6-13)8-20-10-15(18-19-20)16(22)21-9-12-4-5-14(21)7-12/h1-3,6,10,12,14H,4-5,7-9H2/t12-,14-/m0/s1
• InChIKey: UXNGXNWNFOCPJJ-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-{1-[(3-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-{[1-(3-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8341637
• LogD (pH = 7.4): 2.8341637
• Log P: 2.8341637
• Molar Refractivity: 95.7878 cm^3
• Polarizability: 31.949583 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: 1.82
• LOG S: -3.06
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3