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

• ChemBase ID: 665234
• Molecular Formular: C21H40N4O
• Molecular Mass: 364.5685
• Monoisotopic Mass: 364.32021192
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCC1CCCCC1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCC1CCCCC1
• InChI: InChI=1S/C21H40N4O/c1-3-11-24-12-9-19(10-13-24)25-16-18(14-20(25)21(26)22-2)23-15-17-7-5-4-6-8-17/h17-20,23H,3-16H2,1-2H3,(H,22,26)/t18-,20+/m1/s1
• InChIKey: LYJKVPWRNPCPHT-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.928193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.730734
• LogD (pH = 7.4): -2.9637065
• Log P: 1.9010607
• Molar Refractivity: 108.2966 cm^3
• Polarizability: 43.0178 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: 2.85
• LOG S: -1.51
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5