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

• ChemBase ID: 514926
• Molecular Formular: C22H22N4O2S
• Molecular Mass: 406.50068
• Monoisotopic Mass: 406.14634696
• SMILES: N1(C(=O)[C@@]23N([C@H](c4cc5c(nsn5)cc4)C[C@H]2C1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc2c(c1)nsn2
• InChI: InChI=1S/C22H22N4O2S/c1-28-20-6-3-2-5-18(20)25-13-15-12-19(26-10-4-9-22(15,26)21(25)27)14-7-8-16-17(11-14)24-29-23-16/h2-3,5-8,11,15,19H,4,9-10,12-13H2,1H3/t15-,19-,22-/m0/s1
• InChIKey: FJTHRORWNVRXJJ-OHEPNIRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3808599
• LogD (pH = 7.4): 2.99752
• Log P: 3.3246558
• Molar Refractivity: 111.5265 cm^3
• Polarizability: 44.01034 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.06
• LOG S: -3.59
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2