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

• ChemBase ID: 834260
• Molecular Formular: C24H33N5O4
• Molecular Mass: 455.54992
• Monoisotopic Mass: 455.25325456
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccc(cc1)OCC)C(=O)N1CCCCCC1)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)N1CCCCCC1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C24H33N5O4/c1-3-33-20-10-8-18(9-11-20)15-28-16-19(29-17-21(25-26-29)24(31)32-2)14-22(28)23(30)27-12-6-4-5-7-13-27/h8-11,17,19,22H,3-7,12-16H2,1-2H3/t19-,22-/m0/s1
• InChIKey: NOHXBTLJGKQFDN-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2270331
• LogD (pH = 7.4): 2.58303
• Log P: 2.7252975
• Molar Refractivity: 135.5703 cm^3
• Polarizability: 48.048325 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.12
• LOG S: -3.11
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 5