(2S,4R)-N-cycloheptyl-1-(3-phenylpropyl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 550039
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: n1(nnnc1)[C@@H]1C[C@H](N(C1)CCCc1ccccc1)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1CCCc1ccccc1)n1cnnn1)NC1CCCCCC1
• InChI: InChI=1S/C22H32N6O/c29-22(24-19-12-6-1-2-7-13-19)21-15-20(28-17-23-25-26-28)16-27(21)14-8-11-18-9-4-3-5-10-18/h3-5,9-10,17,19-21H,1-2,6-8,11-16H2,(H,24,29)/t20-,21+/m1/s1
• InChIKey: PSALFHXPUIMHMA-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-cycloheptyl-1-(3-phenylpropyl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-cycloheptyl-1-(3-phenylpropyl)-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-cycloheptyl-1-(3-phenylpropyl)-4-(1H-tetrazol-1-yl)-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.98
• LOG S: -4.04
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.73460823
• LogD (pH = 7.4): 2.4885097
• Log P: 3.1277733
• Molar Refractivity: 126.2529 cm^3
• Polarizability: 43.811817 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.330386
• H Acceptors: 5