(2S,4S)-4-amino-N,N-diethyl-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 574758
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)N)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1oc2c(c1C)ccc(c2)OC)N)CC
• InChI: InChI=1S/C20H27N3O4/c1-5-22(6-2)19(24)16-9-13(21)11-23(16)20(25)18-12(3)15-8-7-14(26-4)10-17(15)27-18/h7-8,10,13,16H,5-6,9,11,21H2,1-4H3/t13-,16-/m0/s1
• InChIKey: MVCUCOQHEWQHRE-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N,N-diethyl-1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.391186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0383368
• LogD (pH = 7.4): -0.836243
• Log P: 0.90129596
• Molar Refractivity: 102.6119 cm^3
• Polarizability: 40.41017 Å^3
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.01
• LOG S: -3.24
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 5