1-[(2S,4S)-1-[(3-phenoxyphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane

• ChemBase ID: 640003
• Molecular Formular: C25H30N6O2
• Molecular Mass: 446.5447
• Monoisotopic Mass: 446.24302423
• SMILES: N1([C@H](C(=O)N2CCCCCC2)C[C@H](n2nnnc2)C1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)Oc1ccccc1)n1cnnn1)N1CCCCCC1
• InChI: InChI=1S/C25H30N6O2/c32-25(29-13-6-1-2-7-14-29)24-16-21(31-19-26-27-28-31)18-30(24)17-20-9-8-12-23(15-20)33-22-10-4-3-5-11-22/h3-5,8-12,15,19,21,24H,1-2,6-7,13-14,16-18H2/t21-,24-/m0/s1
• InChIKey: KMACJCYQCPPWOX-URXFXBBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,4S)-1-[(3-phenoxyphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane
• IUPAC Traditional name: 1-[(2S,4S)-1-[(3-phenoxyphenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane
• Synonyms: 1-[(4S)-1-(3-phenoxybenzyl)-4-(1H-tetrazol-1-yl)-L-prolyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6718793
• LogD (pH = 7.4): 3.0274923
• Log P: 3.1696024
• Molar Refractivity: 139.1622 cm^3
• Polarizability: 48.687626 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.69
• LOG S: -3.05
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6