(3S,4R)-4-(3-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 501383
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C20H22N2O5/c1-26-13-6-4-5-12(9-13)15-10-22(11-16(15)20(24)25)19(23)18-14-7-2-3-8-17(14)27-21-18/h4-6,9,15-16H,2-3,7-8,10-11H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: QNJCNLIOCGMCCW-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2456384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0879445
• LogD (pH = 7.4): -0.638354
• Log P: 2.3635368
• Molar Refractivity: 98.1702 cm^3
• Polarizability: 36.82021 Å^3
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.39
• LOG S: -3.09
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 4