(2S,4S)-4-amino-1-(2,3-dimethyl-1H-indole-7-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 828399
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(=O)c2c3[nH]c(c(c3ccc2)C)C)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc2c1[nH]c(c2C)C)N)CC
• InChI: InChI=1S/C20H28N4O2/c1-5-23(6-2)20(26)17-10-14(21)11-24(17)19(25)16-9-7-8-15-12(3)13(4)22-18(15)16/h7-9,14,17,22H,5-6,10-11,21H2,1-4H3/t14-,17-/m0/s1
• InChIKey: UFTRDFYNZHTSKO-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2,3-dimethyl-1H-indole-7-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(2,3-dimethyl-1H-indole-7-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-N,N-diethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.072334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.661474
• LogD (pH = 7.4): -0.4594078
• Log P: 1.278166
• Molar Refractivity: 103.6663 cm^3
• Polarizability: 40.47513 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.47
• LOG S: -2.2
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 4