(2S,4S)-N-cycloheptyl-1-[(2E)-3-phenylprop-2-en-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 423915
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: n1(nnnc1)[C@H]1C[C@H](N(C1)C/C=C/c1ccccc1)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C/C=C/c1ccccc1)n1cnnn1)NC1CCCCCC1
• InChI: InChI=1S/C22H30N6O/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/h3-5,8-11,17,19-21H,1-2,6-7,12-16H2,(H,24,29)/b11-8+/t20-,21-/m0/s1
• InChIKey: GIGBNVFRKGTQAI-GEDDFEBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-cycloheptyl-1-[(2E)-3-phenylprop-2-en-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-cycloheptyl-1-[(2E)-3-phenylprop-2-en-1-yl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-cycloheptyl-1-[(2E)-3-phenyl-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.259027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5548983
• LogD (pH = 7.4): 2.8758078
• Log P: 3.0044591
• Molar Refractivity: 127.2155 cm^3
• Polarizability: 43.719105 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.88
• LOG S: -4.15
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6