(2S,4S)-N-ethyl-4-(3-hydroxypropanamido)-1-[(1-methyl-1H-indol-6-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 759032
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCO)Cc1cc2n(ccc2cc1)C
• Canonical SMILES: OCCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C20H28N4O3/c1-3-21-20(27)18-11-16(22-19(26)7-9-25)13-24(18)12-14-4-5-15-6-8-23(2)17(15)10-14/h4-6,8,10,16,18,25H,3,7,9,11-13H2,1-2H3,(H,21,27)(H,22,26)/t16-,18-/m0/s1
• InChIKey: BTQYCEHXBSWNRA-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(3-hydroxypropanamido)-1-[(1-methyl-1H-indol-6-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(3-hydroxypropanamido)-1-[(1-methylindol-6-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-[(3-hydroxypropanoyl)amino]-1-[(1-methyl-1H-indol-6-yl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.239106
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3674448
• LogD (pH = 7.4): -0.040494937
• Log P: 0.090390995
• Molar Refractivity: 104.2431 cm^3
• Polarizability: 41.375687 Å^3
• Polar Surface Area: 86.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.76
• LOG S: -2.58
• Polar Surface Area: 86.6 Å^2
• Rotatable Bonds: 7