4,5-dimethyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[(furan-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase ID: 525334
• Molecular Formular: C23H31N5O6
• Molecular Mass: 473.52214
• Monoisotopic Mass: 473.22743374
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)CC1CCCCC1)C(=O)NCc1occc1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nnn1[C@@H]1CN([C@@H](C1)C(=O)NCc1ccco1)CC1CCCCC1)C(=O)OC
• InChI: InChI=1S/C23H31N5O6/c1-32-22(30)19-20(23(31)33-2)28(26-25-19)16-11-18(21(29)24-12-17-9-6-10-34-17)27(14-16)13-15-7-4-3-5-8-15/h6,9-10,15-16,18H,3-5,7-8,11-14H2,1-2H3,(H,24,29)/t16-,18-/m0/s1
• InChIKey: VHLAPDLFTQYWSB-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[(furan-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-dimethyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[(furan-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• Synonyms: dimethyl 1-((3S,5S)-1-(cyclohexylmethyl)-5-{[(2-furylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4,5-dicarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.71508
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.021648966
• LogD (pH = 7.4): 1.695002
• Log P: 2.105558
• Molar Refractivity: 132.7575 cm^3
• Polarizability: 46.935844 Å^3
• Polar Surface Area: 128.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 10
• H Donor: 1
• Log P: 2.18
• LOG S: -4.28
• Polar Surface Area: 128.79 Å^2
• Rotatable Bonds: 8