(3aR,6aR)-2-benzyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 852891
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCc1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)CNC(=O)[C@]12CNC[C@@H]2CN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-14-7-17(23-22-14)9-21-18(25)19-12-20-8-16(19)11-24(13-19)10-15-5-3-2-4-6-15/h2-7,16,20H,8-13H2,1H3,(H,21,25)(H,22,23)/t16-,19-/m1/s1
• InChIKey: HSFYYLCDBKILQO-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-benzyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-benzyl-N-[(5-methyl-2H-pyrazol-3-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-benzyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.122947
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.4462857
• LogD (pH = 7.4): -3.4065955
• Log P: 0.28522363
• Molar Refractivity: 98.4635 cm^3
• Polarizability: 37.864784 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.57
• LOG S: -3.87
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5