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

• ChemBase ID: 631928
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)C)C)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(c(c1)C)C
• InChI: InChI=1S/C25H30N2O2/c1-17-9-10-19(13-18(17)2)22-14-21-16-26(15-20-7-4-5-8-23(20)29-3)24(28)25(21)11-6-12-27(22)25/h4-5,7-10,13,21-22H,6,11-12,14-16H2,1-3H3/t21-,22-,25-/m0/s1
• InChIKey: CFCGEYSSNHFDPN-HWBMXIPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1113656
• LogD (pH = 7.4): 2.7369778
• Log P: 4.2743845
• Molar Refractivity: 115.9615 cm^3
• Polarizability: 44.939457 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.53
• LOG S: -4.2
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3