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

• ChemBase ID: 711248
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@@H]1C[C@H](N(C1)CCCc1ccccc1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCCc1ccccc1)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C26H31N3O3/c1-17-18(2)27-24-21(17)12-7-13-22(24)25(30)28-20-15-23(26(31)32-3)29(16-20)14-8-11-19-9-5-4-6-10-19/h4-7,9-10,12-13,20,23,27H,8,11,14-16H2,1-3H3,(H,28,30)/t20-,23+/m1/s1
• InChIKey: NWTWUJQZEGPPPI-OFNKIYASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.884394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0304558
• LogD (pH = 7.4): 4.061826
• Log P: 4.11969
• Molar Refractivity: 126.4638 cm^3
• Polarizability: 49.560085 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.83
• LOG S: -6.88
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 7