N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 380203
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(nc2c(n1C)ccc(C(=O)N[C@@H]1c3c(CC1)cccc3)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N[C@H]1CCc2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c1-25-20-9-7-15(12-19(20)24-22(25)26-11-10-16(27)13-26)21(28)23-18-8-6-14-4-2-3-5-17(14)18/h2-5,7,9,12,16,18,27H,6,8,10-11,13H2,1H3,(H,23,28)/t16-,18-/m0/s1
• InChIKey: LGGMUVCCHVKAQO-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 1.94
• LOG S: -3.6

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.474309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7171578
• LogD (pH = 7.4): 2.8741279
• Log P: 2.8765874
• Molar Refractivity: 108.7945 cm^3
• Polarizability: 42.014812 Å^3
• Polar Surface Area: 70.39 Å^2