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

• ChemBase ID: 594263
• Molecular Formular: C21H22ClN3O
• Molecular Mass: 367.87188
• Monoisotopic Mass: 367.14514002
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ncccc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccccn1
• InChI: InChI=1S/C21H22ClN3O/c22-17-6-3-5-15(11-17)13-24-14-16-12-19(18-7-1-2-9-23-18)25-10-4-8-21(16,25)20(24)26/h1-3,5-7,9,11,16,19H,4,8,10,12-14H2/t16-,19-,21-/m0/s1
• InChIKey: IPBSEDNTUDAHIF-LRQRDZAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.999415
• LogD (pH = 7.4): 2.6505542
• Log P: 3.0252461
• Molar Refractivity: 101.6167 cm^3
• Polarizability: 39.843227 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -3.45
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3