{5-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 680218
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)CO)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: OCc1nc2c([nH]1)ccc(c2)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c20-15-10-23(9-14(15)12-4-2-1-3-5-12)19(25)13-6-7-16-17(8-13)22-18(11-24)21-16/h1-8,14-15,24H,9-11,20H2,(H,21,22)/t14-,15+/m1/s1
• InChIKey: UWEUEIBLKKBHEY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {5-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• Synonyms: (5-{[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]carbonyl}-1H-benzimidazol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.701159
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2855592
• LogD (pH = 7.4): -0.95312095
• Log P: 0.51812655
• Molar Refractivity: 95.011 cm^3
• Polarizability: 37.69774 Å^3
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.1
• LOG S: -2.88
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 3