(2S,4S)-4-amino-N-(propan-2-yl)-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 666743
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)Cc1c2c(oc1)c(c(cc2C)C)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C21H29N3O3/c1-11(2)23-21(26)17-8-16(22)9-24(17)18(25)7-15-10-27-20-14(5)12(3)6-13(4)19(15)20/h6,10-11,16-17H,7-9,22H2,1-5H3,(H,23,26)/t16-,17-/m0/s1
• InChIKey: YIASFNSISOAVMV-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-(propan-2-yl)-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-isopropyl-1-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.173238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.957646
• LogD (pH = 7.4): 0.24414796
• Log P: 1.9820653
• Molar Refractivity: 105.1785 cm^3
• Polarizability: 41.621273 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.39
• LOG S: -3.95
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 4