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

• ChemBase ID: 540297
• Molecular Formular: C22H24ClN5O3S
• Molecular Mass: 473.97566
• Monoisotopic Mass: 473.12883833
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1cscc1)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)Cc1cscc1
• InChI: InChI=1S/C22H24ClN5O3S/c1-31-22(30)19-13-28(26-25-19)18-10-20(27(12-18)11-16-6-8-32-14-16)21(29)24-7-5-15-3-2-4-17(23)9-15/h2-4,6,8-9,13-14,18,20H,5,7,10-12H2,1H3,(H,24,29)/t18-,20-/m0/s1
• InChIKey: KMFBYVFEIQNBJR-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282048
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1033573
• LogD (pH = 7.4): 3.311371
• Log P: 3.405171
• Molar Refractivity: 133.997 cm^3
• Polarizability: 47.209896 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.55
• LOG S: -5.49
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8