(5S,9aS,9bS)-2-cyclopentyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 341666
• Molecular Formular: C21H29N3OS
• Molecular Mass: 371.53946
• Monoisotopic Mass: 371.20313356
• SMILES: C1(=O)[C@@]23N([C@H](c4nc5c(s4)CCCC5)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1nc2c(s1)CCCC2)C1CCCC1
• InChI: InChI=1S/C21H29N3OS/c25-20-21-10-5-11-24(21)17(19-22-16-8-3-4-9-18(16)26-19)12-14(21)13-23(20)15-6-1-2-7-15/h14-15,17H,1-13H2/t14-,17-,21-/m0/s1
• InChIKey: FNXXMQYDVCGNMB-LFRPXUGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-cyclopentyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-cyclopentyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-cyclopentyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.331634
• LogD (pH = 7.4): 2.9911213
• Log P: 3.3781996
• Molar Refractivity: 102.8235 cm^3
• Polarizability: 40.183697 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.48
• LOG S: -4.16
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2