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

• ChemBase ID: 832689
• Molecular Formular: C22H22N4O2S
• Molecular Mass: 406.50068
• Monoisotopic Mass: 406.14634696
• SMILES: C1(=O)[C@@]23N([C@H](c4cc5c(nsn5)cc4)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc2c(c1)nsn2
• InChI: InChI=1S/C22H22N4O2S/c1-28-17-5-2-4-16(12-17)25-13-15-11-20(26-9-3-8-22(15,26)21(25)27)14-6-7-18-19(10-14)24-29-23-18/h2,4-7,10,12,15,20H,3,8-9,11,13H2,1H3/t15-,20-,22-/m0/s1
• InChIKey: YLSJXYKJYMFOOI-LVWPNOBMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2162044
• LogD (pH = 7.4): 2.8982003
• Log P: 3.3246558
• Molar Refractivity: 111.5265 cm^3
• Polarizability: 44.00897 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: -3.13
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2