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

• ChemBase ID: 394626
• Molecular Formular: C21H21N5OS
• Molecular Mass: 391.48934
• Monoisotopic Mass: 391.14668132
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc3c(nsn3)cc1)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc2c(c1)nsn2
• InChI: InChI=1S/C21H21N5OS/c27-20-21-6-2-8-26(21)19(15-4-5-17-18(9-15)24-28-23-17)10-16(21)13-25(20)12-14-3-1-7-22-11-14/h1,3-5,7,9,11,16,19H,2,6,8,10,12-13H2/t16-,19-,21-/m0/s1
• InChIKey: LSUIUPJIUWTGGE-LRQRDZAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.072098084
• LogD (pH = 7.4): 1.8297627
• Log P: 2.3311694
• Molar Refractivity: 107.7414 cm^3
• Polarizability: 42.443386 Å^3
• Polar Surface Area: 62.22 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: 2.0
• LOG S: -2.14
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3