(2S,4R)-4-(2,4-difluorobenzamido)-N-(1H-indol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 537609
• Molecular Formular: C21H20F2N4O2
• Molecular Mass: 398.4059064
• Monoisotopic Mass: 398.15543234
• SMILES: c1(C(=O)N[C@@H]2C[C@H](NC2)C(=O)NCc2c3c([nH]cc3)ccc2)c(cc(cc1)F)F
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1ccc(cc1F)F)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H20F2N4O2/c22-13-4-5-16(17(23)8-13)20(28)27-14-9-19(25-11-14)21(29)26-10-12-2-1-3-18-15(12)6-7-24-18/h1-8,14,19,24-25H,9-11H2,(H,26,29)(H,27,28)/t14-,19+/m1/s1
• InChIKey: QCICMDRAYKTHQF-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(2,4-difluorobenzamido)-N-(1H-indol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(2,4-difluorobenzamido)-N-(1H-indol-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-[(2,4-difluorobenzoyl)amino]-N-(1H-indol-4-ylmethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.131823
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -1.1822994
• LogD (pH = 7.4): 0.3028048
• Log P: 1.8466727
• Molar Refractivity: 104.0048 cm^3
• Polarizability: 40.34713 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.79
• LOG S: -3.63
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 5