(2S,4R)-4-[(4-ethylcyclohexyl)amino]-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 475260
• Molecular Formular: C22H42N4O
• Molecular Mass: 378.59508
• Monoisotopic Mass: 378.33586198
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC1CCC(CC1)CC)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NC1CCC(CC1)CC
• InChI: InChI=1S/C22H42N4O/c1-4-12-25-13-10-20(11-14-25)26-16-19(15-21(26)22(27)23-3)24-18-8-6-17(5-2)7-9-18/h17-21,24H,4-16H2,1-3H3,(H,23,27)/t17?,18?,19-,21+/m1/s1
• InChIKey: MUDXULPCSQHYKV-BRAJZSMUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.883342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.3143873
• LogD (pH = 7.4): -2.5483167
• Log P: 2.3176358
• Molar Refractivity: 112.7154 cm^3
• Polarizability: 44.862057 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: 3.28
• LOG S: -1.74
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 4