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

• ChemBase ID: 348083
• Molecular Formular: C23H23N3OS
• Molecular Mass: 389.51322
• Monoisotopic Mass: 389.15618337
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1sc3c(c1)cccc3)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cc2c(s1)cccc2
• InChI: InChI=1S/C23H23N3OS/c27-22-23-8-4-10-26(23)19(21-11-17-6-1-2-7-20(17)28-21)12-18(23)15-25(22)14-16-5-3-9-24-13-16/h1-3,5-7,9,11,13,18-19H,4,8,10,12,14-15H2/t18-,19-,23-/m0/s1
• InChIKey: ZRAQTYRHWYZELA-YDHSSHFGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.050762154
• LogD (pH = 7.4): 1.5830346
• Log P: 3.1960046
• Molar Refractivity: 110.3832 cm^3
• Polarizability: 44.15995 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.2
• LOG S: -3.51
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3