(2S,4R)-4-amino-N-ethyl-1-(2-methyl-1-benzofuran-7-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 469678
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: N1(C(=O)c2c3oc(cc3ccc2)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc2c1oc(c2)C)N
• InChI: InChI=1S/C17H21N3O3/c1-3-19-16(21)14-8-12(18)9-20(14)17(22)13-6-4-5-11-7-10(2)23-15(11)13/h4-7,12,14H,3,8-9,18H2,1-2H3,(H,19,21)/t12-,14+/m1/s1
• InChIKey: KDRHQXJYUFOPSK-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-(2-methyl-1-benzofuran-7-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-(2-methyl-1-benzofuran-7-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-[(2-methyl-1-benzofuran-7-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.18338
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6950188
• LogD (pH = 7.4): -1.4929557
• Log P: 0.24462202
• Molar Refractivity: 86.7344 cm^3
• Polarizability: 34.202774 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.3
• LOG S: -2.55
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 3