(2S,4S)-4-amino-1-({1-[(2-chlorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 486940
• Molecular Formular: C20H21ClN4O2
• Molecular Mass: 384.85934
• Monoisotopic Mass: 384.13530361
• SMILES: n1(c(nc2c1cccc2)CN1[C@H](C(=O)O)C[C@@H](C1)N)Cc1c(Cl)cccc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)Cc1nc2c(n1Cc1ccccc1Cl)cccc2
• InChI: InChI=1S/C20H21ClN4O2/c21-15-6-2-1-5-13(15)10-25-17-8-4-3-7-16(17)23-19(25)12-24-11-14(22)9-18(24)20(26)27/h1-8,14,18H,9-12,22H2,(H,26,27)/t14-,18-/m0/s1
• InChIKey: STGHPWIIXDFTAJ-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-({1-[(2-chlorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-({1-[(2-chlorophenyl)methyl]-1,3-benzodiazol-2-yl}methyl)pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-{[1-(2-chlorobenzyl)-1H-benzimidazol-2-yl]methyl}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9996953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2968385
• LogD (pH = 7.4): 0.4008698
• Log P: 0.40016088
• Molar Refractivity: 103.4986 cm^3
• Polarizability: 41.743942 Å^3
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.71
• LOG S: -7.24
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 5