(3aR,7aS)-2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 684955
• Molecular Formular: C15H17N3
• Molecular Mass: 239.31558
• Monoisotopic Mass: 239.14224756
• SMILES: N1(c2nc3[nH]ccc3cc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: C1=CC[C@H]2[C@@H](C1)CN(C2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H17N3/c1-2-4-13-10-18(9-12(13)3-1)14-6-5-11-7-8-16-15(11)17-14/h1-2,5-8,12-13H,3-4,9-10H2,(H,16,17)/t12-,13+
• InChIKey: XEQPBXHIMZBRBF-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: 6-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5787525
• LogD (pH = 7.4): 3.1090915
• Log P: 3.1235318
• Molar Refractivity: 74.6829 cm^3
• Polarizability: 28.167654 Å^3
• Polar Surface Area: 31.92 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: 2.63
• LOG S: -3.19
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 1