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

• ChemBase ID: 848904
• Molecular Formular: C21H27ClN2O3
• Molecular Mass: 390.90368
• Monoisotopic Mass: 390.17102041
• SMILES: C1(=O)[C@@]23N([C@H](c4cc(c(c(c4)OC)O)Cl)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: COc1cc(cc(c1O)Cl)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H27ClN2O3/c1-27-18-10-13(9-16(22)19(18)25)17-11-14-12-23(15-5-2-3-6-15)20(26)21(14)7-4-8-24(17)21/h9-10,14-15,17,25H,2-8,11-12H2,1H3/t14-,17-,21-/m0/s1
• InChIKey: RKENAYCGBAQWRX-LFRPXUGBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.518364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2375623
• LogD (pH = 7.4): 2.8170092
• Log P: 2.9452195
• Molar Refractivity: 104.4654 cm^3
• Polarizability: 40.95915 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -3.87
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 2