(3aR,7aS)-5-methyl-2-(1H-pyrrole-2-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 421115
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C14H18N2O/c1-10-4-5-11-8-16(9-12(11)7-10)14(17)13-3-2-6-15-13/h2-4,6,11-12,15H,5,7-9H2,1H3/t11-,12+/m1/s1
• InChIKey: JVYLKGNSXGAZLD-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-5-methyl-2-(1H-pyrrole-2-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-5-methyl-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-5-methyl-2-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759989
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7137176
• LogD (pH = 7.4): 1.7137175
• Log P: 1.7137177
• Molar Refractivity: 68.8487 cm^3
• Polarizability: 25.746046 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 0.9
• LOG S: -1.65
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1