(2S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 373755
• Molecular Formular: C23H30N2O4S
• Molecular Mass: 430.5603
• Monoisotopic Mass: 430.19262845
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C23H30N2O4S/c1-15(2)24-23(27)20-12-19(30-18-8-6-17(28-3)7-9-18)14-25(20)13-16-5-10-21(26)22(11-16)29-4/h5-11,15,19-20,26H,12-14H2,1-4H3,(H,24,27)/t19-,20+/m1/s1
• InChIKey: NPWKXPGPJUPMDA-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-N-isopropyl-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(4-hydroxy-3-methoxybenzyl)-N-isopropyl-4-[(4-methoxyphenyl)thio]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.92982
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.54899
• LogD (pH = 7.4): 3.0475805
• Log P: 3.268421
• Molar Refractivity: 120.8141 cm^3
• Polarizability: 47.183 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.47
• LOG S: -3.67
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5