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

• ChemBase ID: 423187
• Molecular Formular: C24H23ClN2O
• Molecular Mass: 390.90522
• Monoisotopic Mass: 390.14989105
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(C#C)cc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: C#Cc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H23ClN2O/c1-2-17-7-9-19(10-8-17)22-14-20-16-26(15-18-5-3-6-21(25)13-18)23(28)24(20)11-4-12-27(22)24/h1,3,5-10,13,20,22H,4,11-12,14-16H2/t20-,22-,24-/m0/s1
• InChIKey: WALNIKVBKIKKSE-SSPYTLHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1379062
• LogD (pH = 7.4): 2.8445797
• Log P: 4.160093
• Molar Refractivity: 109.393 cm^3
• Polarizability: 43.319534 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.65
• LOG S: -4.83
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4