(2S,4S)-4-amino-N-methyl-1-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 752231
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(nc2c(n1CC=C)cccc2)CN1[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: C=CCn1c(CN2C[C@H](C[C@H]2C(=O)NC)N)nc2c1cccc2
• InChI: InChI=1S/C17H23N5O/c1-3-8-22-14-7-5-4-6-13(14)20-16(22)11-21-10-12(18)9-15(21)17(23)19-2/h3-7,12,15H,1,8-11,18H2,2H3,(H,19,23)/t12-,15-/m0/s1
• InChIKey: UJEYZWOUPBPASI-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-methyl-1-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-methyl-1-{[1-(prop-2-en-1-yl)-1,3-benzodiazol-2-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-1-[(1-allyl-1H-benzimidazol-2-yl)methyl]-4-amino-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.768918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5813704
• LogD (pH = 7.4): -1.4511347
• Log P: 0.4868842
• Molar Refractivity: 89.9628 cm^3
• Polarizability: 36.36528 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.12
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5