methyl 1-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 830023
• Molecular Formular: C22H24ClN5O4
• Molecular Mass: 457.91006
• Monoisotopic Mass: 457.15168195
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1occc1)C(=O)NCCc1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCCc1cccc(c1)Cl)Cc1ccco1
• InChI: InChI=1S/C22H24ClN5O4/c1-31-22(30)19-14-28(26-25-19)17-11-20(27(12-17)13-18-6-3-9-32-18)21(29)24-8-7-15-4-2-5-16(23)10-15/h2-6,9-10,14,17,20H,7-8,11-13H2,1H3,(H,24,29)/t17-,20-/m0/s1
• InChIKey: JTOKNAVBDGGMRO-PXNSSMCTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.052431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6263466
• LogD (pH = 7.4): 2.6311564
• Log P: 2.6849756
• Molar Refractivity: 129.2821 cm^3
• Polarizability: 45.433407 Å^3
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 4.08
• LOG S: -4.59
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 8