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

• ChemBase ID: 379124
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1CCCC1)c1cc(c(cc1)OC)OC)CCC3
• Canonical SMILES: COc1cc(ccc1OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C22H30N2O3/c1-26-19-9-8-15(12-20(19)27-2)18-13-16-14-23(17-6-3-4-7-17)21(25)22(16)10-5-11-24(18)22/h8-9,12,16-18H,3-7,10-11,13-14H2,1-2H3/t16-,18-,22-/m0/s1
• InChIKey: WNXMDLHZASOADQ-ZJBJCVSYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.08350102
• LogD (pH = 7.4): 1.8576355
• Log P: 2.720099
• Molar Refractivity: 104.1429 cm^3
• Polarizability: 40.96278 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: 3.0
• LOG S: -2.73
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2