(5S,9aS,9bS)-2-methyl-5-[1-(pyridin-2-yl)-1H-pyrrol-2-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 610257
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n(c3ncccc3)ccc1)C)CCC2
• Canonical SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccn1c1ccccn1
• InChI: InChI=1S/C19H22N4O/c1-21-13-14-12-16(23-11-5-8-19(14,23)18(21)24)15-6-4-10-22(15)17-7-2-3-9-20-17/h2-4,6-7,9-10,14,16H,5,8,11-13H2,1H3/t14-,16-,19-/m0/s1
• InChIKey: OAFQOAQWHGYQKY-QOKNQOGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-methyl-5-[1-(pyridin-2-yl)-1H-pyrrol-2-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-methyl-5-[1-(pyridin-2-yl)pyrrol-2-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-methyl-5-[1-(2-pyridinyl)-1H-pyrrol-2-yl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.96311903
• LogD (pH = 7.4): 0.787262
• Log P: 1.9390445
• Molar Refractivity: 102.5898 cm^3
• Polarizability: 35.69953 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -2.03
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2