(3R,4R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide

• ChemBase ID: 856681
• Molecular Formular: C17H26N6OS
• Molecular Mass: 362.49294
• Monoisotopic Mass: 362.18888048
• SMILES: c1([C@@H]2[C@@H](C(=O)NCc3nnc(s3)CC)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nnc(s1)CNC(=O)[C@H]1CN(C[C@@H]1c1[nH]c(nc1C)CC)C
• InChI: InChI=1S/C17H26N6OS/c1-5-13-19-10(3)16(20-13)11-8-23(4)9-12(11)17(24)18-7-15-22-21-14(6-2)25-15/h11-12H,5-9H2,1-4H3,(H,18,24)(H,19,20)/t11-,12-/m0/s1
• InChIKey: HPSDPPXSAJOORG-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide
• IUPAC Traditional name: (3R,4R)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carboxamide
• Synonyms: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-methylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.166448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.991297
• LogD (pH = 7.4): -1.5675994
• Log P: -0.0714335
• Molar Refractivity: 99.7855 cm^3
• Polarizability: 37.55743 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.46
• LOG S: -2.76
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6