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

• ChemBase ID: 690587
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC[C@H]1OCCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C18H24N4O3/c1-21-16-5-4-12(17(24)19-10-14-3-2-8-25-14)9-15(16)20-18(21)22-7-6-13(23)11-22/h4-5,9,13-14,23H,2-3,6-8,10-11H2,1H3,(H,19,24)/t13-,14-/m0/s1
• InChIKey: USDCVICSABLXFT-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.421955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8658301
• LogD (pH = 7.4): 1.0239966
• Log P: 1.0264791
• Molar Refractivity: 94.8558 cm^3
• Polarizability: 36.80844 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.29
• LOG S: -2.77
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4