1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(1-methyl-1H-pyrrol-2-yl)propan-1-one

• ChemBase ID: 753943
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: N1(C(=O)CCc2n(ccc2)C)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)CCc1cccn1C
• InChI: InChI=1S/C16H22N2O/c1-17-10-4-7-15(17)8-9-16(19)18-11-13-5-2-3-6-14(13)12-18/h2-4,7,10,13-14H,5-6,8-9,11-12H2,1H3/t13-,14+
• InChIKey: MOFIFOMNSDCVIM-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(1-methyl-1H-pyrrol-2-yl)propan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-(1-methylpyrrol-2-yl)propan-1-one
• Synonyms: (3aR*,7aS*)-2-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9628588
• LogD (pH = 7.4): 1.962859
• Log P: 1.962859
• Molar Refractivity: 78.2698 cm^3
• Polarizability: 29.563398 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.65
• LOG S: -3.35
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 3