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

• ChemBase ID: 833465
• Molecular Formular: C22H26N4OS3
• Molecular Mass: 458.66304
• Monoisotopic Mass: 458.12687447
• SMILES: n1c2c(sc1C)ccc(NC(=O)[C@H]1N(C[C@@H](C1)Sc1ncccc1)CCCSC)c2
• Canonical SMILES: CSCCCN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccccn1
• InChI: InChI=1S/C22H26N4OS3/c1-15-24-18-12-16(7-8-20(18)29-15)25-22(27)19-13-17(14-26(19)10-5-11-28-2)30-21-6-3-4-9-23-21/h3-4,6-9,12,17,19H,5,10-11,13-14H2,1-2H3,(H,25,27)/t17-,19+/m1/s1
• InChIKey: CLGHXEOPQLEZJW-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.905169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0101218
• LogD (pH = 7.4): 3.6697667
• Log P: 4.055353
• Molar Refractivity: 129.1905 cm^3
• Polarizability: 50.765083 Å^3
• Polar Surface Area: 58.12 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: 4.85
• LOG S: -6.33
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7