N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 389424
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)N[C@@H]1C[C@H](N(C1)C)CO)c2
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C14H18N4O3/c1-18-6-9(5-10(18)7-19)15-13(20)8-2-3-11-12(4-8)17-14(21)16-11/h2-4,9-10,19H,5-7H2,1H3,(H,15,20)(H2,16,17,21)/t9-,10+/m1/s1
• InChIKey: DQTHEHNITICCKK-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.508994
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.7514107
• LogD (pH = 7.4): -1.0136917
• Log P: -0.44376284
• Molar Refractivity: 80.5181 cm^3
• Polarizability: 29.115816 Å^3
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.08
• LOG S: -2.7
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 3