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

• ChemBase ID: 844352
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC1Cc3c(C1)cccc3)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-25-20-7-6-16(12-19(20)24-22(25)26-9-8-18(27)13-26)21(28)23-17-10-14-4-2-3-5-15(14)11-17/h2-7,12,17-18,27H,8-11,13H2,1H3,(H,23,28)/t18-/m0/s1
• InChIKey: QRTPEJLADWFYIS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.489217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.56042
• LogD (pH = 7.4): 2.7182047
• Log P: 2.72068
• Molar Refractivity: 108.9485 cm^3
• Polarizability: 42.017113 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.02
• LOG S: -3.67
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 3