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

• ChemBase ID: 338788
• Molecular Formular: C23H25ClN2O3
• Molecular Mass: 412.9092
• Monoisotopic Mass: 412.15537035
• SMILES: C1(=O)[C@@]23N([C@H](c4c(c(cc(c4)Cl)OC)OC)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: COc1c(OC)cc(cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1)Cl
• InChI: InChI=1S/C23H25ClN2O3/c1-28-20-13-16(24)12-18(21(20)29-2)19-11-15-14-25(17-7-4-3-5-8-17)22(27)23(15)9-6-10-26(19)23/h3-5,7-8,12-13,15,19H,6,9-11,14H2,1-2H3/t15-,19-,23-/m0/s1
• InChIKey: HMBCGSKNUKVJLP-FOMLIJIXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9775969
• LogD (pH = 7.4): 3.4350927
• Log P: 3.6274002
• Molar Refractivity: 112.3121 cm^3
• Polarizability: 43.932354 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.66
• LOG S: -4.2
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2