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

• ChemBase ID: 846895
• Molecular Formular: C22H23ClN2O
• Molecular Mass: 366.88382
• Monoisotopic Mass: 366.14989105
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccccc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccccc1
• InChI: InChI=1S/C22H23ClN2O/c23-19-9-4-6-16(12-19)14-24-15-18-13-20(17-7-2-1-3-8-17)25-11-5-10-22(18,25)21(24)26/h1-4,6-9,12,18,20H,5,10-11,13-15H2/t18-,20-,22-/m0/s1
• InChIKey: HPPCGAQKVZYWSR-VCOUNFBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8207337
• LogD (pH = 7.4): 2.4253244
• Log P: 4.0092573
• Molar Refractivity: 104.2207 cm^3
• Polarizability: 40.743984 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.38
• LOG S: -3.88
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3