(2S,4S)-4-amino-N,N-diethyl-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 691132
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)COc1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)COc1cccc(c1)OC)N)CC
• InChI: InChI=1S/C18H27N3O4/c1-4-20(5-2)18(23)16-9-13(19)11-21(16)17(22)12-25-15-8-6-7-14(10-15)24-3/h6-8,10,13,16H,4-5,9,11-12,19H2,1-3H3/t13-,16-/m0/s1
• InChIKey: XHEXNWMSLYOZJY-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N,N-diethyl-1-[(3-methoxyphenoxy)acetyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.455345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9682238
• LogD (pH = 7.4): -1.766398
• Log P: -0.02852081
• Molar Refractivity: 94.1437 cm^3
• Polarizability: 37.01567 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.16
• LOG S: -3.19
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 7