4,5-dimethyl 1-[(3S,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(3-phenylpropyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase ID: 350736
• Molecular Formular: C27H31N5O5S
• Molecular Mass: 537.63054
• Monoisotopic Mass: 537.20459012
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)CCCc1ccccc1)C(=O)Nc1cc(SC)ccc1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nnn1[C@@H]1CN([C@@H](C1)C(=O)Nc1cccc(c1)SC)CCCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C27H31N5O5S/c1-36-26(34)23-24(27(35)37-2)32(30-29-23)20-16-22(25(33)28-19-12-7-13-21(15-19)38-3)31(17-20)14-8-11-18-9-5-4-6-10-18/h4-7,9-10,12-13,15,20,22H,8,11,14,16-17H2,1-3H3,(H,28,33)/t20-,22-/m0/s1
• InChIKey: IFIVJOGZKDAQTA-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl 1-[(3S,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(3-phenylpropyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-dimethyl 1-[(3S,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(3-phenylpropyl)pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• Synonyms: dimethyl 1-[(3S,5S)-5-({[3-(methylthio)phenyl]amino}carbonyl)-1-(3-phenylpropyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4,5-dicarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.162654
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4307978
• LogD (pH = 7.4): 4.017078
• Log P: 4.3100433
• Molar Refractivity: 158.2949 cm^3
• Polarizability: 55.88737 Å^3
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 3.38
• LOG S: -6.26
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 9