(3ar,6ar)-N-benzyl-N-(1,3-thiazol-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 497683
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: [C@@]12(C(=O)N(Cc3nccs3)Cc3ccccc3)[C@H](CNC2)CNC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C18H22N4OS/c23-17(18-12-19-8-15(18)9-20-13-18)22(11-16-21-6-7-24-16)10-14-4-2-1-3-5-14/h1-7,15,19-20H,8-13H2/t15-,18-
• InChIKey: NEGNRXVCJYBJQY-RZDIXWSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-benzyl-N-(1,3-thiazol-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-benzyl-N-(1,3-thiazol-2-ylmethyl)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-benzyl-N-(1,3-thiazol-2-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.5621066
• LogD (pH = 7.4): -3.7240393
• Log P: 0.5022557
• Molar Refractivity: 94.4445 cm^3
• Polarizability: 37.072704 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.43
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5