(2S,4R)-4-amino-1-[(1-benzyl-1H-indol-6-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 448969
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1cc2n(ccc2cc1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)n(cc2)Cc1ccccc1)N
• InChI: InChI=1S/C23H28N4O/c1-2-25-23(28)22-13-20(24)16-27(22)15-18-8-9-19-10-11-26(21(19)12-18)14-17-6-4-3-5-7-17/h3-12,20,22H,2,13-16,24H2,1H3,(H,25,28)/t20-,22+/m1/s1
• InChIKey: JPUGZARRUBLUOZ-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[(1-benzyl-1H-indol-6-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[(1-benzylindol-6-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(1-benzyl-1H-indol-6-yl)methyl]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.766477
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.64840144
• LogD (pH = 7.4): 0.6288283
• Log P: 2.576253
• Molar Refractivity: 113.0103 cm^3
• Polarizability: 45.213184 Å^3
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.28
• LOG S: -3.89
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 6