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

• ChemBase ID: 584604
• Molecular Formular: C24H24ClN3O
• Molecular Mass: 405.91986
• Monoisotopic Mass: 405.16079008
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1[nH]c3c(c1)cccc3)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H24ClN3O/c25-19-7-3-5-16(11-19)14-27-15-18-13-22(28-10-4-9-24(18,28)23(27)29)21-12-17-6-1-2-8-20(17)26-21/h1-3,5-8,11-12,18,22,26H,4,9-10,13-15H2/t18-,22-,24-/m0/s1
• InChIKey: LJOCCTXDGVBODS-OEOAZWSVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.580938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1591159
• LogD (pH = 7.4): 2.911682
• Log P: 4.0280204
• Molar Refractivity: 115.1847 cm^3
• Polarizability: 45.958317 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.37
• LOG S: -5.14
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3