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

• ChemBase ID: 330476
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cnccc1)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-27-19-7-2-5-16(11-19)14-24-15-18-12-20(17-6-3-9-23-13-17)25-10-4-8-22(18,25)21(24)26/h2-3,5-7,9,11,13,18,20H,4,8,10,12,14-15H2,1H3/t18-,20-,22-/m0/s1
• InChIKey: PCLSBOQDIVLZBU-VCOUNFBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7061805
• LogD (pH = 7.4): 1.0645016
• Log P: 2.029869
• Molar Refractivity: 103.7222 cm^3
• Polarizability: 40.49896 Å^3
• Polar Surface Area: 45.67 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: 2.08
• LOG S: -2.0
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3