1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]-3-(1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase ID: 372897
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: N1(C(=O)CCn2cnc3c2cccc3)C[C@H]2N(Cc3cnccc3)CC[C@H]2C1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CCN2Cc1cccnc1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C22H25N5O/c28-22(8-11-26-16-24-19-5-1-2-6-20(19)26)27-14-18-7-10-25(21(18)15-27)13-17-4-3-9-23-12-17/h1-6,9,12,16,18,21H,7-8,10-11,13-15H2/t18-,21+/m0/s1
• InChIKey: NKBCMFIWPWVCHF-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]-3-(1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-(1,3-benzodiazol-1-yl)propan-1-one
• Synonyms: 1-{3-oxo-3-[(3aS,6aS)-1-(pyridin-3-ylmethyl)hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]propyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4657094
• LogD (pH = 7.4): 0.59775996
• Log P: 1.3180233
• Molar Refractivity: 107.991 cm^3
• Polarizability: 43.044415 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.26
• LOG S: -1.71
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5