(2S,4S)-1-benzyl-N-ethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 357651
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC1CCN(CC1)CC)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC1CCN(CC1)CC
• InChI: InChI=1S/C21H34N4O/c1-3-22-21(26)20-14-19(23-18-10-12-24(4-2)13-11-18)16-25(20)15-17-8-6-5-7-9-17/h5-9,18-20,23H,3-4,10-16H2,1-2H3,(H,22,26)/t19-,20-/m0/s1
• InChIKey: ORZYCOYORQPZOK-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzyl-N-ethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzyl-N-ethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzyl-N-ethyl-4-[(1-ethyl-4-piperidinyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.752343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.001385
• LogD (pH = 7.4): -1.4598954
• Log P: 1.3455361
• Molar Refractivity: 107.3888 cm^3
• Polarizability: 42.298832 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -1.07
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5