methyl (2S)-1-({6-[methyl(2-phenylethyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidine-2-carboxylate

• ChemBase ID: 454880
• Molecular Formular: C22H26N4O3S
• Molecular Mass: 426.53184
• Monoisotopic Mass: 426.17256171
• SMILES: c1(c(n2c(n1)scc2)CN1[C@H](C(=O)OC)CCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H26N4O3S/c1-24(12-10-16-7-4-3-5-8-16)20(27)19-18(26-13-14-30-22(26)23-19)15-25-11-6-9-17(25)21(28)29-2/h3-5,7-8,13-14,17H,6,9-12,15H2,1-2H3/t17-/m0/s1
• InChIKey: HDTPYRARXRYQHF-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-({6-[methyl(2-phenylethyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-({6-[methyl(2-phenylethyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidine-2-carboxylate
• Synonyms: methyl 1-[(6-{[methyl(2-phenylethyl)amino]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3827422
• LogD (pH = 7.4): 2.5898592
• Log P: 2.5932567
• Molar Refractivity: 127.94 cm^3
• Polarizability: 44.408848 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.29
• LOG S: -2.65
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7