(2S,4S,5R)-4-(azepane-1-carbonyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 750333
• Molecular Formular: C22H32N2O4
• Molecular Mass: 388.50048
• Monoisotopic Mass: 388.23620751
• SMILES: N1([C@@](C[C@H](C(=O)N2CCCCCC2)[C@@H]1c1ccc(cc1)OC)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C22H32N2O4/c1-4-22(21(26)27)15-18(20(25)24-13-7-5-6-8-14-24)19(23(22)2)16-9-11-17(28-3)12-10-16/h9-12,18-19H,4-8,13-15H2,1-3H3,(H,26,27)/t18-,19-,22-/m0/s1
• InChIKey: BGPYIEZFSZXZCM-IPJJNNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-4-(azepane-1-carbonyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-4-(azepane-1-carbonyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-4-(azepan-1-ylcarbonyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5257698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4511092
• LogD (pH = 7.4): 0.45034173
• Log P: 0.45111325
• Molar Refractivity: 107.7868 cm^3
• Polarizability: 42.260082 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.55
• LOG S: -7.13
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5