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

• ChemBase ID: 740258
• Molecular Formular: C26H38N4O
• Molecular Mass: 422.60612
• Monoisotopic Mass: 422.30456186
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC1CCN(CC1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NC1CCN(CC1)C)CC
• InChI: InChI=1S/C26H38N4O/c1-4-29(5-2)26(31)25-17-23(27-22-13-15-28(3)16-14-22)19-30(25)18-21-11-8-10-20-9-6-7-12-24(20)21/h6-12,22-23,25,27H,4-5,13-19H2,1-3H3/t23-,25+/m1/s1
• InChIKey: PSHXMJGLBWRFOF-NOZRDPDXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9664147
• LogD (pH = 7.4): -0.23756988
• Log P: 2.5586889
• Molar Refractivity: 128.7357 cm^3
• Polarizability: 51.708233 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -1.53
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 5