(3ar,6ar)-N-[(3-hydroxyphenyl)methyl]-N-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 598441
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: [C@@]12(C(=O)N(Cc3cc(O)ccc3)C)[C@H](CNC2)CNC1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)[C@]12CNC[C@@H]2CNC1)C
• InChI: InChI=1S/C15H21N3O2/c1-18(8-11-3-2-4-13(19)5-11)14(20)15-9-16-6-12(15)7-17-10-15/h2-5,12,16-17,19H,6-10H2,1H3/t12-,15-
• InChIKey: SIVXKOMTPRDWEN-NNUKFRKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-[(3-hydroxyphenyl)methyl]-N-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-[(3-hydroxyphenyl)methyl]-N-methyl-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-(3-hydroxybenzyl)-N-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.455474
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.3158402
• LogD (pH = 7.4): -4.243328
• Log P: -1.4281012
• Molar Refractivity: 77.2774 cm^3
• Polarizability: 30.306427 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.42
• LOG S: -1.84
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3