(2S,4R)-4-amino-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 483611
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: O1c2c(CC1(C)C)cc(CNC(=O)[C@H]1NC[C@@H](C1)N)cc2
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C16H23N3O2/c1-16(2)7-11-5-10(3-4-14(11)21-16)8-19-15(20)13-6-12(17)9-18-13/h3-5,12-13,18H,6-9,17H2,1-2H3,(H,19,20)/t12-,13+/m1/s1
• InChIKey: WOIUKWQCRFPKNH-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.307127
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.0524116
• LogD (pH = 7.4): -1.9221097
• Log P: 0.36885467
• Molar Refractivity: 81.201 cm^3
• Polarizability: 32.139755 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.55
• LOG S: -1.78
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3