(3aR,7aS)-N-(1H-1,2,3-benzotriazol-5-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase ID: 706367
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: N1(C(=O)Nc2cc3nn[nH]c3cc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C15H17N5O/c21-15(20-8-10-3-1-2-4-11(10)9-20)16-12-5-6-13-14(7-12)18-19-17-13/h1-2,5-7,10-11H,3-4,8-9H2,(H,16,21)(H,17,18,19)/t10-,11+
• InChIKey: XDJNQNDCYAGUBP-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-N-(1H-1,2,3-benzotriazol-5-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC Traditional name: (3aR,7aS)-N-(1H-1,2,3-benzotriazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• Synonyms: (3aR*,7aS*)-N-1H-1,2,3-benzotriazol-5-yl-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.851696
• LogD (pH = 7.4): 1.8264965
• Log P: 1.8520321
• Molar Refractivity: 82.3918 cm^3
• Polarizability: 30.973053 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.74
• LOG S: -2.75
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 1