methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 422826
• Molecular Formular: C23H31N5O3S
• Molecular Mass: 457.58894
• Monoisotopic Mass: 457.21476088
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(SC)cc1)C(=O)N1CCCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)N1CCCCCC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C23H31N5O3S/c1-31-23(30)20-16-28(25-24-20)18-13-21(22(29)26-11-5-3-4-6-12-26)27(15-18)14-17-7-9-19(32-2)10-8-17/h7-10,16,18,21H,3-6,11-15H2,1-2H3/t18-,21+/m1/s1
• InChIKey: SJZURLUDRIAXHG-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-{(3R,5S)-5-(1-azepanylcarbonyl)-1-[4-(methylthio)benzyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.766218
• LogD (pH = 7.4): 3.0413363
• Log P: 3.154378
• Molar Refractivity: 137.1174 cm^3
• Polarizability: 48.561943 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.55
• LOG S: -3.27
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5