1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase ID: 752127
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: N1(C(=O)CCCn2nnnc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)CCCn1cnnn1
• InChI: InChI=1S/C13H19N5O/c19-13(6-3-7-18-10-14-15-16-18)17-8-11-4-1-2-5-12(11)9-17/h1-2,10-12H,3-9H2/t11-,12+
• InChIKey: RVTDCORXJPMHHW-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• Synonyms: (3aR*,7aS*)-2-[4-(1H-tetrazol-1-yl)butanoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19601096
• LogD (pH = 7.4): 0.19601136
• Log P: 0.19601136
• Molar Refractivity: 85.6898 cm^3
• Polarizability: 27.03091 Å^3
• Polar Surface Area: 63.91 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: 1.15
• LOG S: -2.09
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4