2-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-2,3-dihydro-1H-isoindole

• ChemBase ID: 781537
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: [C@@]12(C(=O)N3Cc4c(C3)cccc4)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H21N3O/c1-18-9-14-6-17-10-16(14,11-18)15(20)19-7-12-4-2-3-5-13(12)8-19/h2-5,14,17H,6-11H2,1H3/t14-,16-/m1/s1
• InChIKey: PVHUFUKMGVVQCZ-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-1,3-dihydroisoindole
• Synonyms: 2-{[(3aR*,6aR*)-2-methylhexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]carbonyl}isoindoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.3939795
• LogD (pH = 7.4): -3.3716407
• Log P: 0.1800986
• Molar Refractivity: 79.1458 cm^3
• Polarizability: 30.81361 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -2.21
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1