methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-(cyclohexylmethyl)pyrrolidine-2-carboxylate

• ChemBase ID: 731107
• Molecular Formular: C28H32ClN3O3
• Molecular Mass: 494.02498
• Monoisotopic Mass: 493.21321958
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@H]1C[C@H](N(C1)CC1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1CC1CCCCC1)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C28H32ClN3O3/c1-35-28(34)24-15-21(17-32(24)16-18-8-4-2-5-9-18)30-27(33)26-25(19-10-6-3-7-11-19)22-14-20(29)12-13-23(22)31-26/h3,6-7,10-14,18,21,24,31H,2,4-5,8-9,15-17H2,1H3,(H,30,33)/t21-,24-/m0/s1
• InChIKey: UUGSQLDDRFLIIA-URXFXBBRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.312393
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5395513
• LogD (pH = 7.4): 5.0248957
• Log P: 5.2345586
• Molar Refractivity: 137.8678 cm^3
• Polarizability: 55.971436 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 6.6
• LOG S: -7.79
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6