3-(1H-1,3-benzodiazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 526108
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCOCC1)C(=O)CCn1cnc2c1cccc2
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C18H24N4O3/c23-17-12-22(11-16(17)20-7-9-25-10-8-20)18(24)5-6-21-13-19-14-3-1-2-4-15(14)21/h1-4,13,16-17,23H,5-12H2/t16-,17-/m0/s1
• InChIKey: QJAPBYILWKYHNK-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]propan-1-one
• Synonyms: (3S*,4S*)-1-[3-(1H-benzimidazol-1-yl)propanoyl]-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1549299
• LogD (pH = 7.4): -0.13410744
• Log P: -0.10336312
• Molar Refractivity: 93.0221 cm^3
• Polarizability: 37.489662 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.46
• LOG S: -2.63
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4