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

• ChemBase ID: 453322
• Molecular Formular: C25H29ClN6O2
• Molecular Mass: 480.98976
• Monoisotopic Mass: 480.20405188
• SMILES: N1([C@H](C(=O)N2CCCCCC2)C[C@H](n2nnnc2)C1)Cc1cc(Oc2ccc(Cl)cc2)ccc1
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)N1CCCCCC1)n1cnnn1
• InChI: InChI=1S/C25H29ClN6O2/c26-20-8-10-22(11-9-20)34-23-7-5-6-19(14-23)16-31-17-21(32-18-27-28-29-32)15-24(31)25(33)30-12-3-1-2-4-13-30/h5-11,14,18,21,24H,1-4,12-13,15-17H2/t21-,24-/m0/s1
• InChIKey: RZTXSKGSZXNHRI-URXFXBBRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2799318
• LogD (pH = 7.4): 3.6326995
• Log P: 3.773647
• Molar Refractivity: 143.967 cm^3
• Polarizability: 50.56095 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: 5.54
• LOG S: -3.77
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6