methyl 4-{[(2S,4R)-2-[(propan-2-yl)carbamoyl]-4-(pyridin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate

• ChemBase ID: 669400
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ncccc1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NC(C)C)Sc1ccccn1
• InChI: InChI=1S/C22H27N3O3S/c1-15(2)24-21(26)19-12-18(29-20-6-4-5-11-23-20)14-25(19)13-16-7-9-17(10-8-16)22(27)28-3/h4-11,15,18-19H,12-14H2,1-3H3,(H,24,26)/t18-,19+/m1/s1
• InChIKey: YSYHJTPMYUXZNH-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2S,4R)-2-[(propan-2-yl)carbamoyl]-4-(pyridin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2S,4R)-2-(isopropylcarbamoyl)-4-(pyridin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate
• Synonyms: methyl 4-{[(2S,4R)-2-[(isopropylamino)carbonyl]-4-(2-pyridinylthio)-1-pyrrolidinyl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.821166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6426705
• LogD (pH = 7.4): 3.0844045
• Log P: 3.267591
• Molar Refractivity: 116.0887 cm^3
• Polarizability: 45.080643 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.24
• LOG S: -4.2
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6