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

• ChemBase ID: 428779
• Molecular Formular: C22H21ClN4OS
• Molecular Mass: 424.94634
• Monoisotopic Mass: 424.11245999
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc3c(nsn3)cc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc2c(c1)nsn2
• InChI: InChI=1S/C22H21ClN4OS/c23-17-4-1-3-14(9-17)12-26-13-16-11-20(27-8-2-7-22(16,27)21(26)28)15-5-6-18-19(10-15)25-29-24-18/h1,3-6,9-10,16,20H,2,7-8,11-13H2/t16-,20-,22-/m0/s1
• InChIKey: IEBDWJNQELBVEB-BUKVSMQUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8752089
• LogD (pH = 7.4): 3.6061645
• Log P: 4.1528864
• Molar Refractivity: 114.7031 cm^3
• Polarizability: 45.206337 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.21
• LOG S: -3.84
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3