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

• ChemBase ID: 855916
• Molecular Formular: C20H26N2O
• Molecular Mass: 310.43324
• Monoisotopic Mass: 310.20451346
• SMILES: N1(C(=O)C2N(Cc3ccccc3)CCC2)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: O=C(C1CCCN1Cc1ccccc1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C20H26N2O/c23-20(22-14-17-9-4-5-10-18(17)15-22)19-11-6-12-21(19)13-16-7-2-1-3-8-16/h1-5,7-8,17-19H,6,9-15H2/t17-,18+,19?
• InChIKey: KOSJKWCRSWMNLU-DFNIBXOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-(1-benzylpyrrolidine-2-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(1-benzylpyrrolidine-2-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-(1-benzylprolyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.31506926
• LogD (pH = 7.4): 2.08552
• Log P: 2.850022
• Molar Refractivity: 94.5878 cm^3
• Polarizability: 36.434296 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.07
• LOG S: -4.09
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3