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

• ChemBase ID: 399370
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CNC(=O)[C@]12CNC[C@@H]2CN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c25-17-6-16(22-13-23-17)8-21-18(26)19-11-20-7-15(19)10-24(12-19)9-14-4-2-1-3-5-14/h1-6,13,15,20H,7-12H2,(H,21,26)(H,22,23,25)/t15-,19-/m1/s1
• InChIKey: YGZKWAQZHABMQX-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.142899
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.262976
• LogD (pH = 7.4): -3.1616445
• Log P: -0.11721575
• Molar Refractivity: 98.7436 cm^3
• Polarizability: 38.115314 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.37
• LOG S: -3.8
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 5