methyl (2S)-1-{2-[4-(4-{[(5-chlorothiophen-2-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate

• ChemBase ID: 780880
• Molecular Formular: C24H30ClN3O3S
• Molecular Mass: 476.0313
• Monoisotopic Mass: 475.16964052
• SMILES: N1(C(=O)Cc2ccc(N3CCC(NCc4sc(cc4)Cl)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1ccc(s1)Cl
• InChI: InChI=1S/C24H30ClN3O3S/c1-31-24(30)21-3-2-12-28(21)23(29)15-17-4-6-19(7-5-17)27-13-10-18(11-14-27)26-16-20-8-9-22(25)32-20/h4-9,18,21,26H,2-3,10-16H2,1H3/t21-/m0/s1
• InChIKey: LFBVEKCAVNTXNY-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{2-[4-(4-{[(5-chlorothiophen-2-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{2-[4-(4-{[(5-chlorothiophen-2-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{[4-(4-{[(5-chloro-2-thienyl)methyl]amino}-1-piperidinyl)phenyl]acetyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.588606
• LogD (pH = 7.4): 2.0477142
• Log P: 3.652232
• Molar Refractivity: 127.1734 cm^3
• Polarizability: 49.48591 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.89
• LOG S: -6.22
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7