(3S,4S)-4-cyclopropyl-1-[3-methyl-4-(morpholin-4-yl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 337569
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: N1(C(=O)c2cc(c(N3CCOCC3)cc2)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccc(c(c1)C)N1CCOCC1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-13-10-15(4-5-18(13)21-6-8-26-9-7-21)19(23)22-11-16(14-2-3-14)17(12-22)20(24)25/h4-5,10,14,16-17H,2-3,6-9,11-12H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: MILCOOZDQMPDIS-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[3-methyl-4-(morpholin-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[3-methyl-4-(morpholin-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[3-methyl-4-(4-morpholinyl)benzoyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.212442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7844179
• LogD (pH = 7.4): -0.9335699
• Log P: 2.0914872
• Molar Refractivity: 98.92 cm^3
• Polarizability: 37.215633 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.5
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4