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

• ChemBase ID: 679875
• Molecular Formular: C25H25ClN4O2
• Molecular Mass: 448.9446
• Monoisotopic Mass: 448.16660374
• SMILES: C1(=O)[C@@]23N([C@H](c4n(c5ncc(cc5)Cl)ccc4)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C25H25ClN4O2/c1-32-20-6-2-5-19(14-20)29-16-17-13-22(30-12-4-10-25(17,30)24(29)31)21-7-3-11-28(21)23-9-8-18(26)15-27-23/h2-3,5-9,11,14-15,17,22H,4,10,12-13,16H2,1H3/t17-,22-,25-/m0/s1
• InChIKey: UWJCRZBBNILLMF-WVBBGBOVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4996318
• LogD (pH = 7.4): 3.2707028
• Log P: 4.0433764
• Molar Refractivity: 133.6354 cm^3
• Polarizability: 47.8303 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.7
• LOG S: -4.86
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3