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

• ChemBase ID: 491747
• Molecular Formular: C23H38N4O2
• Molecular Mass: 402.57342
• Monoisotopic Mass: 402.29947648
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NC1CCN(CC1)CCC)Cc1ccccc1
• Canonical SMILES: CCCN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)NCCOC)Cc1ccccc1
• InChI: InChI=1S/C23H38N4O2/c1-3-12-26-13-9-20(10-14-26)25-21-16-22(23(28)24-11-15-29-2)27(18-21)17-19-7-5-4-6-8-19/h4-8,20-22,25H,3,9-18H2,1-2H3,(H,24,28)/t21-,22-/m0/s1
• InChIKey: FOIUAQPRGVLUEX-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5745125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0536165
• LogD (pH = 7.4): -1.5366793
• Log P: 1.464275
• Molar Refractivity: 118.2077 cm^3
• Polarizability: 46.662994 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.25
• LOG S: -1.26
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 7