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

• ChemBase ID: 864065
• Molecular Formular: C23H24N6O
• Molecular Mass: 400.47626
• Monoisotopic Mass: 400.20115942
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n(c3ncccn3)ccc1)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccn1c1ncccn1
• InChI: InChI=1S/C23H24N6O/c30-21-23-7-3-12-29(23)20(19-6-2-11-28(19)22-25-9-4-10-26-22)13-18(23)16-27(21)15-17-5-1-8-24-14-17/h1-2,4-6,8-11,14,18,20H,3,7,12-13,15-16H2/t18-,20-,23-/m0/s1
• InChIKey: ITNPLWYXSUHVTP-LEDOBFOHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.800194
• LogD (pH = 7.4): 1.0140729
• Log P: 1.8243357
• Molar Refractivity: 123.4992 cm^3
• Polarizability: 43.510075 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.95
• LOG S: -2.48
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4