(2S,4R)-4-amino-N,N-diethyl-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 494037
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)Cc1cc2nc([nH]c2cc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cc1ccc2c(c1)nc([nH]2)C)N)CC
• InChI: InChI=1S/C19H27N5O2/c1-4-23(5-2)19(26)17-10-14(20)11-24(17)18(25)9-13-6-7-15-16(8-13)22-12(3)21-15/h6-8,14,17H,4-5,9-11,20H2,1-3H3,(H,21,22)/t14-,17+/m1/s1
• InChIKey: BBSBZCKXSCOGNS-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N,N-diethyl-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N,N-diethyl-1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N,N-diethyl-1-[(2-methyl-1H-benzimidazol-5-yl)acetyl]-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.04
• LOG S: -3.15
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): -3.840296
• LogD (pH = 7.4): -1.9122839
• Log P: -0.14409038
• Molar Refractivity: 99.7915 cm^3
• Polarizability: 39.872707 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.677258
• H Acceptors: 4