(2S,4S)-4-amino-1-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 323458
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)CSc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C18H25N5O2S/c1-10(2)20-17(25)15-7-12(19)8-23(15)16(24)9-26-18-21-13-5-4-11(3)6-14(13)22-18/h4-6,10,12,15H,7-9,19H2,1-3H3,(H,20,25)(H,21,22)/t12-,15-/m0/s1
• InChIKey: VFSNBBJQHUQPLP-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-isopropyl-1-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.676413
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0673442
• LogD (pH = 7.4): -0.8150797
• Log P: 0.7921476
• Molar Refractivity: 102.3223 cm^3
• Polarizability: 41.103058 Å^3
• Polar Surface Area: 104.11 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: 2.2
• LOG S: -3.81
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5