(2S,4R)-4-amino-1-[2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 531553
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1(c(=N)n(c2c1cccc2)CC)CC(=O)N1[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: CCn1c(=N)n(c2c1cccc2)CC(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C19H28N6O2/c1-4-23-14-7-5-6-8-15(14)25(19(23)21)11-17(26)24-10-13(20)9-16(24)18(27)22-12(2)3/h5-8,12-13,16,21H,4,9-11,20H2,1-3H3,(H,22,27)/t13-,16+/m1/s1
• InChIKey: ZKCAEQLTPSUKEA-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[2-(3-ethyl-2-imino-1,3-benzodiazol-1-yl)acetyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(3-ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acetyl]-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.903454
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.530513
• LogD (pH = 7.4): -3.0755122
• Log P: -0.29225546
• Molar Refractivity: 115.6178 cm^3
• Polarizability: 39.764347 Å^3
• Polar Surface Area: 105.76 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: -0.2
• LOG S: -3.06
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 5