(2S,4S)-4-amino-1-[2-(3-cyano-2-methyl-1H-indol-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 514697
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1c2ccccc2c(c1C)C#N)N)CC
• InChI: InChI=1S/C21H27N5O2/c1-4-24(5-2)21(28)19-10-15(23)12-26(19)20(27)13-25-14(3)17(11-22)16-8-6-7-9-18(16)25/h6-9,15,19H,4-5,10,12-13,23H2,1-3H3/t15-,19-/m0/s1
• InChIKey: QEVKKNHZOINOFU-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2-(3-cyano-2-methyl-1H-indol-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[2-(3-cyano-2-methylindol-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(3-cyano-2-methyl-1H-indol-1-yl)acetyl]-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.404905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2747884
• LogD (pH = 7.4): -1.0729728
• Log P: 0.6649173
• Molar Refractivity: 108.0718 cm^3
• Polarizability: 42.60081 Å^3
• Polar Surface Area: 95.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -3.26
• Polar Surface Area: 95.36 Å^2
• Rotatable Bonds: 5