(5S,9aS,9bS)-5-(6-chloro-2H-chromen-3-yl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 495169
• Molecular Formular: C26H27ClN2O3
• Molecular Mass: 450.95718
• Monoisotopic Mass: 450.17102041
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1C1=Cc3c(OC1)ccc(c3)Cl)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)C1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C26H27ClN2O3/c1-31-23-6-3-2-5-17(23)14-28-15-20-13-22(29-10-4-9-26(20,29)25(28)30)19-11-18-12-21(27)7-8-24(18)32-16-19/h2-3,5-8,11-12,20,22H,4,9-10,13-16H2,1H3/t20-,22-,26-/m0/s1
• InChIKey: UAPZMSWKFPKQBF-YBXDKENTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.270694
• LogD (pH = 7.4): 3.0395446
• Log P: 3.7849977
• Molar Refractivity: 125.2611 cm^3
• Polarizability: 48.56398 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.31
• LOG S: -4.54
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3