4-[(3aR,6aR)-2-benzyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-2-one

• ChemBase ID: 744544
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: [C@@]12(C(=O)N3CC(=O)NCCC3)[C@@H](CN(C1)Cc1ccccc1)CNC2
• Canonical SMILES: O=C1NCCCN(C1)C(=O)[C@]12CNC[C@@H]2CN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c24-17-12-23(8-4-7-21-17)18(25)19-13-20-9-16(19)11-22(14-19)10-15-5-2-1-3-6-15/h1-3,5-6,16,20H,4,7-14H2,(H,21,24)/t16-,19-/m1/s1
• InChIKey: FBENTTHTNFKRAL-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aR,6aR)-2-benzyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[(3aR,6aR)-2-benzyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,4-diazepan-2-one
• Synonyms: 4-{[(3aR*,6aR*)-2-benzylhexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]carbonyl}-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.230514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.474031
• LogD (pH = 7.4): -4.4380436
• Log P: -0.78797716
• Molar Refractivity: 96.2911 cm^3
• Polarizability: 37.550888 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.02
• LOG S: -4.28
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3