(3S,4R)-1-cyclobutanecarbonyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 617464
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: N1(C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O)C(=O)C1CCC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1CCC1
• InChI: InChI=1S/C17H21NO4/c1-22-13-7-3-6-12(8-13)14-9-18(10-15(14)17(20)21)16(19)11-4-2-5-11/h3,6-8,11,14-15H,2,4-5,9-10H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: GUHUJAGYWVUCNS-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-cyclobutanecarbonyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-cyclobutanecarbonyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(cyclobutylcarbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2449427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49073303
• LogD (pH = 7.4): -1.235398
• Log P: 1.7669836
• Molar Refractivity: 80.9162 cm^3
• Polarizability: 31.547747 Å^3
• Polar Surface Area: 66.84 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: 2.07
• LOG S: -3.18
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4