(3ar,6ar)-N-[2-(3,5-dimethoxyphenyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 742962
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: [C@]12(C(=O)NCCc3cc(cc(c3)OC)OC)[C@@H](CNC2)CNC1
• Canonical SMILES: COc1cc(CCNC(=O)[C@]23CNC[C@@H]3CNC2)cc(c1)OC
• InChI: InChI=1S/C17H25N3O3/c1-22-14-5-12(6-15(7-14)23-2)3-4-20-16(21)17-10-18-8-13(17)9-19-11-17/h5-7,13,18-19H,3-4,8-11H2,1-2H3,(H,20,21)/t13-,17-
• InChIKey: JDWYTYVXKXMNSI-WJYNOGRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-[2-(3,5-dimethoxyphenyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-[2-(3,5-dimethoxyphenyl)ethyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-[2-(3,5-dimethoxyphenyl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.429674
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.268944
• LogD (pH = 7.4): -4.43131
• Log P: -0.20453404
• Molar Refractivity: 88.0812 cm^3
• Polarizability: 34.743484 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.94
• LOG S: -3.19
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 6