(2S,4S)-4-amino-N,N-diethyl-1-(1-methyl-1H-indole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 781025
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)N)cn(c2c1cccc2)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cn(c2c1cccc2)C)N)CC
• InChI: InChI=1S/C19H26N4O2/c1-4-22(5-2)19(25)17-10-13(20)11-23(17)18(24)15-12-21(3)16-9-7-6-8-14(15)16/h6-9,12-13,17H,4-5,10-11,20H2,1-3H3/t13-,17-/m0/s1
• InChIKey: JPFCIFCWLHPIQR-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-(1-methyl-1H-indole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N,N-diethyl-1-[(1-methyl-1H-indol-3-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.393932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1507807
• LogD (pH = 7.4): -0.94871444
• Log P: 0.78885937
• Molar Refractivity: 98.3721 cm^3
• Polarizability: 38.712025 Å^3
• Polar Surface Area: 71.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.06
• LOG S: -2.96
• Polar Surface Area: 71.57 Å^2
• Rotatable Bonds: 4