(2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 353460
• Molecular Formular: C28H30N4O4S2
• Molecular Mass: 550.6922
• Monoisotopic Mass: 550.17084746
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2C[C@@H](C[C@H]2C(=O)Nc2ccc3c(c2)nc(s3)C)Sc2ccccn2)cc(c1OC)OC
• InChI: InChI=1S/C28H30N4O4S2/c1-17-30-21-13-19(8-9-25(21)37-17)31-28(33)22-14-20(38-26-7-5-6-10-29-26)16-32(22)15-18-11-23(34-2)27(36-4)24(12-18)35-3/h5-13,20,22H,14-16H2,1-4H3,(H,31,33)/t20-,22+/m1/s1
• InChIKey: OVUHZLHHEBJXFZ-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-pyridinylthio)-1-(3,4,5-trimethoxybenzyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.904765
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.2552788
• LogD (pH = 7.4): 4.2468176
• Log P: 4.2985764
• Molar Refractivity: 151.3554 cm^3
• Polarizability: 59.326385 Å^3
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.68
• LOG S: -5.8
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 6