(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 853581
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1([C@@](C[C@H](C(=O)N2CCCC2)[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)N1CCCC1)C(=O)O
• InChI: InChI=1S/C20H28N2O4/c1-4-20(19(24)25)13-16(18(23)22-11-5-6-12-22)17(21(20)2)14-7-9-15(26-3)10-8-14/h7-10,16-17H,4-6,11-13H2,1-3H3,(H,24,25)/t16-,17-,20-/m0/s1
• InChIKey: VMEGMFUDXCGQRZ-ZWOKBUDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyrrolidin-1-ylcarbonyl)pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4294848
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.43806833
• LogD (pH = 7.4): -0.43884343
• Log P: -0.43806958
• Molar Refractivity: 98.5848 cm^3
• Polarizability: 38.58363 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: 2.42
• LOG S: -5.96
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5