(2S,4S)-4-amino-1-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 551507
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C18H25N5O3/c1-11(2)21-17(25)16-8-13(19)9-23(16)18(26)12-3-4-15-14(7-12)20-10-22(15)5-6-24/h3-4,7,10-11,13,16,24H,5-6,8-9,19H2,1-2H3,(H,21,25)/t13-,16-/m0/s1
• InChIKey: ZXEDJKUOLVCKBH-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[1-(2-hydroxyethyl)-1,3-benzodiazole-5-carbonyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-{[1-(2-hydroxyethyl)-1H-benzimidazol-5-yl]carbonyl}-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.937815
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.880619
• LogD (pH = 7.4): -2.616108
• Log P: -0.87765545
• Molar Refractivity: 97.2619 cm^3
• Polarizability: 38.4472 Å^3
• Polar Surface Area: 113.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.06
• LOG S: -1.37
• Polar Surface Area: 113.48 Å^2
• Rotatable Bonds: 5