(2S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 370207
• Molecular Formular: C26H25F3N6O2
• Molecular Mass: 510.5109096
• Monoisotopic Mass: 510.19910873
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCc1cc(C(F)(F)F)ccc1)Cc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CN1C[C@@H](C[C@H]1C(=O)NCc1cccc(c1)C(F)(F)F)n1cnnn1)cccc2
• InChI: InChI=1S/C26H25F3N6O2/c1-37-24-10-9-18-6-2-3-8-21(18)22(24)15-34-14-20(35-16-31-32-33-35)12-23(34)25(36)30-13-17-5-4-7-19(11-17)26(27,28)29/h2-11,16,20,23H,12-15H2,1H3,(H,30,36)/t20-,23+/m1/s1
• InChIKey: KZJGUJSDFDKZEW-OFNKIYASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-[(2-methoxy-1-naphthyl)methyl]-4-(1H-tetrazol-1-yl)-N-[3-(trifluoromethyl)benzyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.714119
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8653297
• LogD (pH = 7.4): 3.365265
• Log P: 3.5848312
• Molar Refractivity: 144.7814 cm^3
• Polarizability: 50.466553 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.55
• LOG S: -5.4
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6