(2S,4S)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase ID: 754391
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CO
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1[nH]c2c(c1C)cc(cc2)C)NC(=O)CO
• InChI: InChI=1S/C20H28N4O3/c1-4-21-20(27)18-8-14(22-19(26)11-25)9-24(18)10-17-13(3)15-7-12(2)5-6-16(15)23-17/h5-7,14,18,23,25H,4,8-11H2,1-3H3,(H,21,27)(H,22,26)/t14-,18-/m0/s1
• InChIKey: JZSNLEAGVGHHNK-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-N-ethyl-4-(glycoloylamino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.49522442
• Log P: 0.5765461
• Molar Refractivity: 104.6069 cm^3
• Polarizability: 41.301666 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.578452
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.6608588

供应商提供(Chembridge)

• Log P: 0.38
• LOG S: -2.24
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 4