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

• ChemBase ID: 727755
• 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)Cc1ccncc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccncc1)NC1CCCCCC1)CC
• InChI: InChI=1S/C22H36N4O/c1-3-25(4-2)22(27)21-15-20(24-19-9-7-5-6-8-10-19)17-26(21)16-18-11-13-23-14-12-18/h11-14,19-21,24H,3-10,15-17H2,1-2H3/t20-,21-/m0/s1
• InChIKey: YHVFEGCBAKYEEY-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7535774
• LogD (pH = 7.4): -0.20035134
• Log P: 2.5685728
• Molar Refractivity: 110.2927 cm^3
• Polarizability: 43.547195 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: -1.73
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5