(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N,N-dimethyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 504124
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)C/C(=C/C)/C)C(=O)N(C)C
• Canonical SMILES: C/C=C(/CN1C[C@@H](C[C@H]1C(=O)N(C)C)Sc1nc2c([nH]1)cccc2)\C
• InChI: InChI=1S/C19H26N4OS/c1-5-13(2)11-23-12-14(10-17(23)18(24)22(3)4)25-19-20-15-8-6-7-9-16(15)21-19/h5-9,14,17H,10-12H2,1-4H3,(H,20,21)/b13-5+/t14-,17+/m1/s1
• InChIKey: OVTIUQVXPNNAEN-LNRAZGLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N,N-dimethyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N,N-dimethyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-N,N-dimethyl-1-[(2E)-2-methyl-2-buten-1-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.43585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77116495
• LogD (pH = 7.4): 2.4803994
• Log P: 2.9449031
• Molar Refractivity: 104.5255 cm^3
• Polarizability: 41.595257 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.83
• LOG S: -3.66
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5