(3aR,7aS)-2-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 441390
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H26N2O2/c22-19(21-12-16-4-1-2-5-17(16)13-21)15-7-9-20(10-8-15)14-18-6-3-11-23-18/h1-3,6,11,15-17H,4-5,7-10,12-14H2/t16-,17+
• InChIKey: UGRMTIXETHXGIR-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.78154826
• LogD (pH = 7.4): 0.9922282
• Log P: 1.8876423
• Molar Refractivity: 91.9897 cm^3
• Polarizability: 35.118958 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.62
• LOG S: -3.73
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3