methyl (2S,4R)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylate

• ChemBase ID: 344751
• Molecular Formular: C22H24ClN3O3S
• Molecular Mass: 445.96226
• Monoisotopic Mass: 445.12269032
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N[C@@H]1C[C@H](N(Cc2c(ccs2)C)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1sccc1C)NC(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C22H24ClN3O3S/c1-12-6-7-30-19(12)11-26-10-15(9-18(26)22(28)29-3)24-21(27)20-13(2)16-8-14(23)4-5-17(16)25-20/h4-8,15,18,25H,9-11H2,1-3H3,(H,24,27)/t15-,18+/m1/s1
• InChIKey: YMADMWBTHNWQAO-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-{[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]amino}-1-[(3-methyl-2-thienyl)methyl]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436348
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.33524
• LogD (pH = 7.4): 4.108951
• Log P: 4.137247
• Molar Refractivity: 118.5715 cm^3
• Polarizability: 46.469944 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.56
• LOG S: -4.92
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5