(2S,4R)-N-ethyl-4-[(naphthalen-1-ylmethyl)amino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 483303
• Molecular Formular: C26H38N4O
• Molecular Mass: 422.60612
• Monoisotopic Mass: 422.30456186
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1c2c(ccc1)cccc2)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NCC)NCc1cccc2c1cccc2
• InChI: InChI=1S/C26H38N4O/c1-3-14-29-15-12-23(13-16-29)30-19-22(17-25(30)26(31)27-4-2)28-18-21-10-7-9-20-8-5-6-11-24(20)21/h5-11,22-23,25,28H,3-4,12-19H2,1-2H3,(H,27,31)/t22-,25+/m1/s1
• InChIKey: SXRGWFOATAOKNI-RDGATRHJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.83
• LOG S: -2.72
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -3.7244434
• LogD (pH = 7.4): -1.4079485
• Log P: 2.8575354
• Molar Refractivity: 128.363 cm^3
• Polarizability: 51.70826 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.744278
• H Acceptors: 4
• H Donor: 2