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

• ChemBase ID: 521513
• Molecular Formular: C25H25ClN4O
• Molecular Mass: 432.9452
• Monoisotopic Mass: 432.17168912
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n(c3ncccc3)ccc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccn1c1ccccn1
• InChI: InChI=1S/C25H25ClN4O/c26-20-7-3-6-18(14-20)16-28-17-19-15-22(30-13-5-10-25(19,30)24(28)31)21-8-4-12-29(21)23-9-1-2-11-27-23/h1-4,6-9,11-12,14,19,22H,5,10,13,15-17H2/t19-,22-,25-/m0/s1
• InChIKey: DZHTXULHUPVGFH-JTJYXVOQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4762325
• LogD (pH = 7.4): 3.2459152
• Log P: 4.2675624
• Molar Refractivity: 132.0072 cm^3
• Polarizability: 47.152992 Å^3
• Polar Surface Area: 41.37 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 4.12
• LOG S: -4.74
• Polar Surface Area: 41.37 Å^2