1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-(9-methyl-9H-carbazol-3-yl)ethan-1-one

• ChemBase ID: 564865
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: n1(c2c(c3c1cccc3)cc(CC(=O)N1[C@H]3[C@@H](CC1)CNC3)cc2)C
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)Cc1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C21H23N3O/c1-23-18-5-3-2-4-16(18)17-10-14(6-7-19(17)23)11-21(25)24-9-8-15-12-22-13-20(15)24/h2-7,10,15,20,22H,8-9,11-13H2,1H3/t15-,20+/m0/s1
• InChIKey: WLHLBTZFPGKJJP-MGPUTAFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-(9-methyl-9H-carbazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(9-methylcarbazol-3-yl)ethanone
• Synonyms: 3-{2-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-yl]-2-oxoethyl}-9-methyl-9H-carbazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0517201
• LogD (pH = 7.4): -0.66628164
• Log P: 2.1823087
• Molar Refractivity: 99.2679 cm^3
• Polarizability: 40.899406 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.82
• LOG S: -5.15
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 2