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

• ChemBase ID: 522499
• Molecular Formular: C27H32N2O4
• Molecular Mass: 448.55398
• Monoisotopic Mass: 448.23620751
• SMILES: C1(=O)[C@@]23N([C@H](c4c(c(c(cc4)OC)OC)OC)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: COc1c(ccc(c1OC)OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H32N2O4/c1-31-23-10-9-21(24(32-2)25(23)33-3)22-15-19-16-28(26(30)27(19)11-6-12-29(22)27)20-13-17-7-4-5-8-18(17)14-20/h4-5,7-10,19-20,22H,6,11-16H2,1-3H3/t19-,22-,27-/m0/s1
• InChIKey: HBLPWUFQUNMZIL-JNMBUGSCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.053023
• LogD (pH = 7.4): 2.7815492
• Log P: 3.3205156
• Molar Refractivity: 126.5403 cm^3
• Polarizability: 49.390076 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -4.17
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 2