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

• ChemBase ID: 551725
• Molecular Formular: C19H25ClN6O
• Molecular Mass: 388.8944
• Monoisotopic Mass: 388.17783713
• SMILES: N1([C@H](C(=O)N2CCCCCC2)C[C@H](n2nnnc2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)N1CCCCCC1)n1cnnn1
• InChI: InChI=1S/C19H25ClN6O/c20-16-7-5-15(6-8-16)12-25-13-17(26-14-21-22-23-26)11-18(25)19(27)24-9-3-1-2-4-10-24/h5-8,14,17-18H,1-4,9-13H2/t17-,18-/m0/s1
• InChIKey: PQPQIIQKPPEDHM-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1421165
• LogD (pH = 7.4): 2.209524
• Log P: 2.2733598
• Molar Refractivity: 117.7262 cm^3
• Polarizability: 40.252388 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.3
• LOG S: -2.17
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4