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

• ChemBase ID: 567565
• Molecular Formular: C22H32N2O4
• Molecular Mass: 388.50048
• Monoisotopic Mass: 388.23620751
• SMILES: [C@@H]1(C(=O)N2C(CCC2)(C)C)[C@@H](N([C@@](C1)(C(=O)O)CC)C)c1ccc(cc1)OC
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)N1CCCC1(C)C)C(=O)O
• InChI: InChI=1S/C22H32N2O4/c1-6-22(20(26)27)14-17(19(25)24-13-7-12-21(24,2)3)18(23(22)4)15-8-10-16(28-5)11-9-15/h8-11,17-18H,6-7,12-14H2,1-5H3,(H,26,27)/t17-,18-,22-/m0/s1
• InChIKey: GXOOAMBNWCCVNB-SPEDKVCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-4-(2,2-dimethylpyrrolidine-1-carbonyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-4-(2,2-dimethylpyrrolidine-1-carbonyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-4-[(2,2-dimethylpyrrolidin-1-yl)carbonyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5287766
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25920174
• LogD (pH = 7.4): 0.25818098
• Log P: 0.2591989
• Molar Refractivity: 107.6418 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: 3.46
• LOG S: -7.06
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5