(2S,4R)-4-(cycloheptylamino)-1-(naphthalen-2-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 560157
• Molecular Formular: C26H37N3O
• Molecular Mass: 407.59148
• Monoisotopic Mass: 407.29366282
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1CCCCCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NC1CCCCCC1)C
• InChI: InChI=1S/C26H37N3O/c1-19(2)27-26(30)25-16-24(28-23-11-5-3-4-6-12-23)18-29(25)17-20-13-14-21-9-7-8-10-22(21)15-20/h7-10,13-15,19,23-25,28H,3-6,11-12,16-18H2,1-2H3,(H,27,30)/t24-,25+/m1/s1
• InChIKey: LECXXKZKIKWNSF-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(cycloheptylamino)-1-(naphthalen-2-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(cycloheptylamino)-N-isopropyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(cycloheptylamino)-N-isopropyl-1-(2-naphthylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.841532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1943967
• LogD (pH = 7.4): 1.8409196
• Log P: 4.611813
• Molar Refractivity: 123.6733 cm^3
• Polarizability: 50.18924 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.42
• LOG S: -3.67
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5