(3S,4R)-4-(3-methoxyphenyl)-1-[4-(prop-2-en-1-yl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 862801
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: N1(C(=O)c2ccc(cc2)CC=C)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: C=CCc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)OC
• InChI: InChI=1S/C22H23NO4/c1-3-5-15-8-10-16(11-9-15)21(24)23-13-19(20(14-23)22(25)26)17-6-4-7-18(12-17)27-2/h3-4,6-12,19-20H,1,5,13-14H2,2H3,(H,25,26)/t19-,20+/m0/s1
• InChIKey: JHHPZTPHNGIXIU-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-methoxyphenyl)-1-[4-(prop-2-en-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-methoxyphenyl)-1-[4-(prop-2-en-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(4-allylbenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.957862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9453822
• LogD (pH = 7.4): 0.3126233
• Log P: 3.495364
• Molar Refractivity: 103.8738 cm^3
• Polarizability: 39.540024 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -4.31
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6