(3aR,6aS)-2-(2,3-dihydro-1H-indene-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrole

• ChemBase ID: 636507
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: N1(C(=O)C2c3c(CC2)cccc3)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C16H20N2O/c19-16(18-9-12-7-17-8-13(12)10-18)15-6-5-11-3-1-2-4-14(11)15/h1-4,12-13,15,17H,5-10H2/t12-,13+,15?
• InChIKey: JYONWFBSNUITFI-NNQSOWQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-(2,3-dihydro-1H-indene-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrole
• IUPAC Traditional name: (3aR,6aS)-2-(2,3-dihydro-1H-indene-1-carbonyl)-hexahydro-1H-pyrrolo[3,4-c]pyrrole
• Synonyms: (3aR*,6aS*)-2-(2,3-dihydro-1H-inden-1-ylcarbonyl)octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2065346
• LogD (pH = 7.4): -2.0948715
• Log P: 1.0338604
• Molar Refractivity: 75.1095 cm^3
• Polarizability: 29.291035 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.52
• LOG S: -2.37
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1