methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase ID: 631536
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@@H]1C[C@H](N(Cc2c(C)cccc2)C1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C25H29N3O3/c1-15-8-5-6-9-18(15)13-28-14-19(12-22(28)25(30)31-4)27-24(29)21-11-7-10-20-16(2)17(3)26-23(20)21/h5-11,19,22,26H,12-14H2,1-4H3,(H,27,29)/t19-,22+/m1/s1
• InChIKey: DRPKHRLADFYHIF-KNQAVFIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-{[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}-1-(2-methylbenzyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.884393
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0469656
• LogD (pH = 7.4): 3.8675513
• Log P: 3.8998814
• Molar Refractivity: 122.149 cm^3
• Polarizability: 47.712185 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: 4.55
• LOG S: -6.14
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5