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

• ChemBase ID: 340797
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1oc(cc1)C)C)CCC2
• Canonical SMILES: Cc1ccc(o1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C15H20N2O2/c1-10-4-5-13(19-10)12-8-11-9-16(2)14(18)15(11)6-3-7-17(12)15/h4-5,11-12H,3,6-9H2,1-2H3/t11-,12-,15-/m0/s1
• InChIKey: NLZDGQJUKILJMK-HUBLWGQQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.007907
• LogD (pH = 7.4): -0.2750656
• Log P: 0.9405476
• Molar Refractivity: 72.3439 cm^3
• Polarizability: 27.925964 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.86
• LOG S: -1.07
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 1