(3aR,6aR)-N,2-dimethyl-N-(quinoxalin-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 654427
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: [C@@]12(C(=O)N(Cc3nc4c(nc3)cccc4)C)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C18H23N5O/c1-22-9-13-7-19-11-18(13,12-22)17(24)23(2)10-14-8-20-15-5-3-4-6-16(15)21-14/h3-6,8,13,19H,7,9-12H2,1-2H3/t13-,18-/m1/s1
• InChIKey: BGUNGVLDXNVQGL-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-N,2-dimethyl-N-(quinoxalin-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-N,2-dimethyl-N-(quinoxalin-2-ylmethyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-N,2-dimethyl-N-(quinoxalin-2-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.7418303
• LogD (pH = 7.4): -3.7188458
• Log P: -0.16382426
• Molar Refractivity: 91.4614 cm^3
• Polarizability: 37.28209 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -3.05
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3