(2S,4R)-1-benzyl-N,N-diethyl-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 354699
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(C)C)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC(C)C)CC
• InChI: InChI=1S/C19H31N3O/c1-5-21(6-2)19(23)18-12-17(20-15(3)4)14-22(18)13-16-10-8-7-9-11-16/h7-11,15,17-18,20H,5-6,12-14H2,1-4H3/t17-,18+/m1/s1
• InChIKey: QMBOXSSJOSDBQC-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-benzyl-N,N-diethyl-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-benzyl-N,N-diethyl-4-(isopropylamino)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-benzyl-N,N-diethyl-4-(isopropylamino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.136359
• LogD (pH = 7.4): -0.20127657
• Log P: 2.315789
• Molar Refractivity: 96.0018 cm^3
• Polarizability: 37.821106 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -1.09
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4