(2S,4R)-4-(cycloheptylamino)-N,N-diethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 532927
• Molecular Formular: C22H36N4O
• Molecular Mass: 372.54744
• Monoisotopic Mass: 372.28891179
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC1CCCCCC1)Cc1cnccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccnc1)NC1CCCCCC1)CC
• InChI: InChI=1S/C22H36N4O/c1-3-25(4-2)22(27)21-14-20(24-19-11-7-5-6-8-12-19)17-26(21)16-18-10-9-13-23-15-18/h9-10,13,15,19-21,24H,3-8,11-12,14,16-17H2,1-2H3/t20-,21+/m1/s1
• InChIKey: PDUNTSUIGXSAHU-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(cycloheptylamino)-N,N-diethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(cycloheptylamino)-N,N-diethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(cycloheptylamino)-N,N-diethyl-1-(3-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7284541
• LogD (pH = 7.4): -0.19994494
• Log P: 2.5685728
• Molar Refractivity: 110.2927 cm^3
• Polarizability: 43.547455 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -1.67
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5