methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-benzylpyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 502615
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)N1CCCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)N1CCCCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H29N5O3/c1-30-22(29)19-16-27(24-23-19)18-13-20(21(28)25-11-7-2-3-8-12-25)26(15-18)14-17-9-5-4-6-10-17/h4-6,9-10,16,18,20H,2-3,7-8,11-15H2,1H3/t18-,20-/m0/s1
• InChIKey: NHGMUNNMGHDQEH-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-benzylpyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3S,5S)-5-(azepane-1-carbonyl)-1-benzylpyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-[(3S,5S)-5-(1-azepanylcarbonyl)-1-benzyl-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7280985
• LogD (pH = 7.4): 2.2724657
• Log P: 2.5261607
• Molar Refractivity: 124.3585 cm^3
• Polarizability: 43.678936 Å^3
• Polar Surface Area: 80.56 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: 3.99
• LOG S: -2.67
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5