(3aR,6aR)-2-benzyl-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 631126
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CCNC(=O)[C@]12CNC[C@@H]2CN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H25N5O2/c26-18-8-17(23-14-24-18)6-7-22-19(27)20-12-21-9-16(20)11-25(13-20)10-15-4-2-1-3-5-15/h1-5,8,14,16,21H,6-7,9-13H2,(H,22,27)(H,23,24,26)/t16-,20-/m1/s1
• InChIKey: TUCDZUOMYYILBM-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.181455
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.084919
• LogD (pH = 7.4): -2.985446
• Log P: 0.13392943
• Molar Refractivity: 103.443 cm^3
• Polarizability: 39.95684 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.64
• LOG S: -2.64
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 6