(3aR,6aR)-2-methyl-N-[2-(2-methylphenyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 752534
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCc1c(C)cccc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1ccccc1C
• InChI: InChI=1S/C17H25N3O/c1-13-5-3-4-6-14(13)7-8-19-16(21)17-11-18-9-15(17)10-20(2)12-17/h3-6,15,18H,7-12H2,1-2H3,(H,19,21)/t15-,17-/m1/s1
• InChIKey: YSDHWMCIBIOGGX-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.992488
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.6231546
• LogD (pH = 7.4): -2.5929685
• Log P: 1.0072778
• Molar Refractivity: 85.4907 cm^3
• Polarizability: 33.319244 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.48
• LOG S: -3.42
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4