(2S,4R)-4-amino-1-(4-chloro-1-methyl-1H-indole-2-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 529408
• Molecular Formular: C19H25ClN4O2
• Molecular Mass: 376.8804
• Monoisotopic Mass: 376.16660374
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@H](C2)N)n(c2c(c1)c(Cl)ccc2)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cc2c(n1C)cccc2Cl)N)CC
• InChI: InChI=1S/C19H25ClN4O2/c1-4-23(5-2)18(25)17-9-12(21)11-24(17)19(26)16-10-13-14(20)7-6-8-15(13)22(16)3/h6-8,10,12,17H,4-5,9,11,21H2,1-3H3/t12-,17+/m1/s1
• InChIKey: BUZJBETYXXBSNK-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(4-chloro-1-methyl-1H-indole-2-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(4-chloro-1-methylindole-2-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(4-chloro-1-methyl-1H-indol-2-yl)carbonyl]-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.39219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6267302
• LogD (pH = 7.4): -0.42464623
• Log P: 1.3129052
• Molar Refractivity: 103.0544 cm^3
• Polarizability: 40.587463 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: 0.17
• LOG S: -3.4
• Polar Surface Area: 71.57 Å^2
• Rotatable Bonds: 4