1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(1H-1,2,3-benzotriazol-1-yl)propan-1-one

• ChemBase ID: 739894
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: n1nc2c(n1CCC(=O)N1C[C@H]3[C@@H](C1)CC=C(C3)C)cccc2
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C18H22N4O/c1-13-6-7-14-11-21(12-15(14)10-13)18(23)8-9-22-17-5-3-2-4-16(17)19-20-22/h2-6,14-15H,7-12H2,1H3/t14-,15+/m1/s1
• InChIKey: TVPQZKSRAKXKAJ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(1H-1,2,3-benzotriazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-(1,2,3-benzotriazol-1-yl)propan-1-one
• Synonyms: 1-{3-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-3-oxopropyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2229538
• LogD (pH = 7.4): 2.2229578
• Log P: 2.2229578
• Molar Refractivity: 100.9563 cm^3
• Polarizability: 35.383526 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: 3
• H Donor: 0
• Log P: 3.37
• LOG S: -4.34
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3