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

• ChemBase ID: 585649
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC[C@H](c1ccccc1)O)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NC[C@H](c1ccccc1)O
• InChI: InChI=1S/C21H24N4O3/c1-24-18-8-7-15(11-17(18)23-21(24)25-10-9-16(26)13-25)20(28)22-12-19(27)14-5-3-2-4-6-14/h2-8,11,16,19,26-27H,9-10,12-13H2,1H3,(H,22,28)/t16-,19+/m0/s1
• InChIKey: DCCBZSWXSCWTHD-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.93063
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.541446
• LogD (pH = 7.4): 1.6995469
• Log P: 1.7020283
• Molar Refractivity: 107.1762 cm^3
• Polarizability: 41.519913 Å^3
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.88
• LOG S: -2.73
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 5