tert-butyl N-[(1S)-3-{3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-phenylpropyl]carbamate

• ChemBase ID: 162601
• Molecular Formular: C27H41N5O2
• Molecular Mass: 467.64674
• Monoisotopic Mass: 467.32602558
• SMILES: C12N(C(CC(C1)n1c(nnc1C)C(C)C)CC2)CC[C@@H](c1ccccc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1ccccc1)CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C
• InChI: InChI=1S/C27H41N5O2/c1-18(2)25-30-29-19(3)32(25)23-16-21-12-13-22(17-23)31(21)15-14-24(20-10-8-7-9-11-20)28-26(33)34-27(4,5)6/h7-11,18,21-24H,12-17H2,1-6H3,(H,28,33)/t21?,22?,23?,24-/m0/s1
• InChIKey: RFEKTEIXVDWMKV-GVWQBGCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-3-{3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-phenylpropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-3-[3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
• Synonyms: tert-Butyl (1S)-3-[3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-exo-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropylcarbamate; [(1S)-3-[(3-exo)-3-[3-Methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]carbamic Acid 1,1-Dimethylethyl Ester; N-Boc-(1S)-3-[3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-exo-8-azabicyclo[3.2.1]oct-8-yl]-1-phenyl-1-propanamine

Database IDs

• CAS Number: 376348-70-8
• PubChem SID: 162256736
• PubChem CID: 46780873

CALCULATED PROPERTIES

• Acid pKa: 14.094408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37815106
• LogD (pH = 7.4): 1.8190379
• Log P: 3.699103
• Molar Refractivity: 136.512 cm^3
• Polarizability: 52.57702 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid (Foam)