(2S,4S,5R)-4-[(cyclopent-3-en-1-yl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 603565
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NC1CC=CC1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NC1CC=CC1)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c1-4-21(20(25)26)13-17(19(24)22-15-7-5-6-8-15)18(23(21)2)14-9-11-16(27-3)12-10-14/h5-6,9-12,15,17-18H,4,7-8,13H2,1-3H3,(H,22,24)(H,25,26)/t17-,18-,21-/m0/s1
• InChIKey: DABLOLWWKSNKPB-WFXMLNOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-4-[(cyclopent-3-en-1-yl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-4-[(cyclopent-3-en-1-yl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-4-[(cyclopent-3-en-1-ylamino)carbonyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4410567
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.07473317
• LogD (pH = 7.4): -0.07558702
• Log P: -0.074736044
• Molar Refractivity: 103.6769 cm^3
• Polarizability: 40.17771 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -5.94
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6