1-[(2S,4S)-1-{[4-(benzyloxy)phenyl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane

• ChemBase ID: 555425
• Molecular Formular: C26H32N6O2
• Molecular Mass: 460.57128
• Monoisotopic Mass: 460.25867429
• SMILES: N1([C@H](C(=O)N2CCCCCC2)C[C@H](n2nnnc2)C1)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)OCc1ccccc1)n1cnnn1)N1CCCCCC1
• InChI: InChI=1S/C26H32N6O2/c33-26(30-14-6-1-2-7-15-30)25-16-23(32-20-27-28-29-32)18-31(25)17-21-10-12-24(13-11-21)34-19-22-8-4-3-5-9-22/h3-5,8-13,20,23,25H,1-2,6-7,14-19H2/t23-,25-/m0/s1
• InChIKey: JQHAWPOQSRKILM-ZCYQVOJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,4S)-1-{[4-(benzyloxy)phenyl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane
• IUPAC Traditional name: 1-[(2S,4S)-1-{[4-(benzyloxy)phenyl]methyl}-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane
• Synonyms: 1-[(4S)-1-[4-(benzyloxy)benzyl]-4-(1H-tetrazol-1-yl)-L-prolyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6756082
• LogD (pH = 7.4): 3.0747528
• Log P: 3.236117
• Molar Refractivity: 143.9972 cm^3
• Polarizability: 50.4675 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.28
• LOG S: -3.42
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7