(3aR,6aR)-2-benzyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 850024
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)Cc1ccccc1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C20H26N6O/c27-19(22-10-18-24-23-17-7-4-8-26(17)18)20-13-21-9-16(20)12-25(14-20)11-15-5-2-1-3-6-15/h1-3,5-6,16,21H,4,7-14H2,(H,22,27)/t16-,20-/m1/s1
• InChIKey: VDHFFPZHXQKGFS-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-benzyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-benzyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-benzyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.295561
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.180378
• LogD (pH = 7.4): -4.14485
• Log P: -0.5023431
• Molar Refractivity: 105.0378 cm^3
• Polarizability: 39.870632 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -2.82
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5