(3S)-1-[1-methyl-5-(3-phenoxyazetidine-1-carbonyl)-1H-1,3-benzodiazol-2-yl]pyrrolidin-3-ol

• ChemBase ID: 831444
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC(C1)Oc1ccccc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-24-20-8-7-15(11-19(20)23-22(24)25-10-9-16(27)12-25)21(28)26-13-18(14-26)29-17-5-3-2-4-6-17/h2-8,11,16,18,27H,9-10,12-14H2,1H3/t16-/m0/s1
• InChIKey: VPAOQALSTPDGSF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[1-methyl-5-(3-phenoxyazetidine-1-carbonyl)-1H-1,3-benzodiazol-2-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-[1-methyl-5-(3-phenoxyazetidine-1-carbonyl)-1,3-benzodiazol-2-yl]pyrrolidin-3-ol
• Synonyms: (3S)-1-{1-methyl-5-[(3-phenoxy-1-azetidinyl)carbonyl]-1H-benzimidazol-2-yl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2087145
• LogD (pH = 7.4): 2.3614779
• Log P: 2.363858
• Molar Refractivity: 109.7512 cm^3
• Polarizability: 42.695534 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: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.55
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4