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

• ChemBase ID: 759345
• Molecular Formular: C25H30N6O
• Molecular Mass: 430.5453
• Monoisotopic Mass: 430.24810961
• SMILES: N1([C@H](C(=O)N2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)c1ccccc1)n1cnnn1)N1CCCCCC1
• InChI: InChI=1S/C25H30N6O/c32-25(29-14-6-1-2-7-15-29)24-16-23(31-19-26-27-28-31)18-30(24)17-20-10-12-22(13-11-20)21-8-4-3-5-9-21/h3-5,8-13,19,23-24H,1-2,6-7,14-18H2/t23-,24+/m1/s1
• InChIKey: UBODOGJYCPIGMB-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3516237
• LogD (pH = 7.4): 2.977642
• Log P: 3.3165405
• Molar Refractivity: 138.0576 cm^3
• Polarizability: 49.316086 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.48
• LOG S: -3.34
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5