(3S,4S)-4-[methyl({3-[(4-methylphenyl)sulfanyl]propyl})amino]-1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-ol

• ChemBase ID: 741321
• Molecular Formular: C20H30N4OS
• Molecular Mass: 374.5434
• Monoisotopic Mass: 374.2140326
• SMILES: c1(c(nc[nH]1)C)CN1C[C@@H]([C@H](C1)O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN([C@H]1CN(C[C@@H]1O)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C20H30N4OS/c1-15-5-7-17(8-6-15)26-10-4-9-23(3)19-12-24(13-20(19)25)11-18-16(2)21-14-22-18/h5-8,14,19-20,25H,4,9-13H2,1-3H3,(H,21,22)/t19-,20-/m0/s1
• InChIKey: YFLIDHGENXCNTE-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-[methyl({3-[(4-methylphenyl)sulfanyl]propyl})amino]-1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-[methyl({3-[(4-methylphenyl)sulfanyl]propyl})amino]-1-[(5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(methyl{3-[(4-methylphenyl)thio]propyl}amino)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.989811
• LogD (pH = 7.4): 0.24451582
• Log P: 2.0236368
• Molar Refractivity: 110.511 cm^3
• Polarizability: 42.831696 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.9
• LOG S: -2.54
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 8