(5S,9aS,9bS)-5-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 511020
• Molecular Formular: C25H28N2O4
• Molecular Mass: 420.50082
• Monoisotopic Mass: 420.20490739
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc3c(c(c1)OC)OCO3)CCc1ccccc1)CCC2
• Canonical SMILES: COc1cc(cc2c1OCO2)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C25H28N2O4/c1-29-21-12-18(13-22-23(21)31-16-30-22)20-14-19-15-26(11-8-17-6-3-2-4-7-17)24(28)25(19)9-5-10-27(20)25/h2-4,6-7,12-13,19-20H,5,8-11,14-16H2,1H3/t19-,20-,25-/m0/s1
• InChIKey: CCQGZVQXLLSZNS-RLSLOFABSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8413576
• LogD (pH = 7.4): 2.5813012
• Log P: 3.1594362
• Molar Refractivity: 116.401 cm^3
• Polarizability: 45.708035 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: 3.61
• LOG S: -2.69
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4